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/test-71867cc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71867cc5/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-71867cc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71867cc5/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-71867cc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71867cc5/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-71867cc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71867cc5/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-71867cc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71867cc5/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-71867cc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71867cc5/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-71867cc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71867cc5/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-71867cc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71867cc5/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-71867cc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71867cc5/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-71867cc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71867cc5/inputs/seq.fa: 1 curr_seq: _CUAAAUACAACACUGAUACUAGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUAAAUACAACACUGAUACUAGAUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -92.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814598 (E_RNA) where: Base-Base interactions energy: 0.137 where: short stacking energy: 0.137 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -139.846956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.846956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.846956 (E_RNA) where: Base-Base interactions energy: -68.493 where: short stacking energy: -37.420 Base-Backbone interact. energy: -0.292 local terms energy: -71.062172 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -144.116791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.116791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.116791 (E_RNA) where: Base-Base interactions energy: -66.881 where: short stacking energy: -51.714 Base-Backbone interact. energy: -0.122 local terms energy: -77.113651 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -111.849078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.849078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.849078 (E_RNA) where: Base-Base interactions energy: -38.535 where: short stacking energy: -38.361 Base-Backbone interact. energy: -0.006 local terms energy: -73.307839 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -131.158753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.158753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.158753 (E_RNA) where: Base-Base interactions energy: -63.162 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.338 local terms energy: -67.658054 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -6.553 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -113.686076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.686076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.686076 (E_RNA) where: Base-Base interactions energy: -43.441 where: short stacking energy: -43.441 Base-Backbone interact. energy: -0.021 local terms energy: -70.224370 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -103.154475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.154475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.154475 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.446 local terms energy: -66.780610 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -105.578339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.578339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.578339 (E_RNA) where: Base-Base interactions energy: -41.292 where: short stacking energy: -41.404 Base-Backbone interact. energy: -0.193 local terms energy: -64.092923 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -9.046 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -92.147142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.147142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.147142 (E_RNA) where: Base-Base interactions energy: -31.527 where: short stacking energy: -31.527 Base-Backbone interact. energy: -0.111 local terms energy: -60.509063 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -92.076164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.076164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.076164 (E_RNA) where: Base-Base interactions energy: -38.769 where: short stacking energy: -38.769 Base-Backbone interact. energy: -0.088 local terms energy: -53.219029 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -3.004 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -94.276838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.276838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.276838 (E_RNA) where: Base-Base interactions energy: -37.146 where: short stacking energy: -37.146 Base-Backbone interact. energy: 0.879 local terms energy: -58.009604 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -8.981 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -141.473520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.473520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.473520 (E_RNA) where: Base-Base interactions energy: -62.711 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.068 local terms energy: -78.694132 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -11.312 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -148.112201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.112201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.112201 (E_RNA) where: Base-Base interactions energy: -54.504 where: short stacking energy: -50.200 Base-Backbone interact. energy: -0.853 local terms energy: -92.755673 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -132.662171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.662171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.662171 (E_RNA) where: Base-Base interactions energy: -54.244 where: short stacking energy: -45.697 Base-Backbone interact. energy: 0.754 local terms energy: -79.171856 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -118.859219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.859219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.859219 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -37.126 Base-Backbone interact. energy: -0.281 local terms energy: -66.046900 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -7.132 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -108.755026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.755026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.755026 (E_RNA) where: Base-Base interactions energy: -43.473 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.055 local terms energy: -65.226787 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -95.882198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.882198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.882198 (E_RNA) where: Base-Base interactions energy: -42.447 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.402 local terms energy: -53.033302 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -5.355 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -122.877954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.877954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.877954 (E_RNA) where: Base-Base interactions energy: -58.617 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.305 local terms energy: -63.956158 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -100.452896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.452896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.452896 (E_RNA) where: Base-Base interactions energy: -44.460 where: short stacking energy: -25.893 Base-Backbone interact. energy: -0.149 local terms energy: -55.843012 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: 2.141 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -86.383247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.383247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.383247 (E_RNA) where: Base-Base interactions energy: -25.646 where: short stacking energy: -25.239 Base-Backbone interact. energy: -0.368 local terms energy: -60.369112 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -98.287947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.287947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.287947 (E_RNA) where: Base-Base interactions energy: -35.937 where: short stacking energy: -24.567 Base-Backbone interact. energy: -1.551 local terms energy: -60.799494 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -0.952 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -182.640469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.640469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.640469 (E_RNA) where: Base-Base interactions energy: -105.723 where: short stacking energy: -50.172 Base-Backbone interact. energy: -1.580 local terms energy: -75.337153 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -18.079 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -132.405682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.405682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.405682 (E_RNA) where: Base-Base interactions energy: -49.601 where: short stacking energy: -49.418 Base-Backbone interact. energy: -0.149 local terms energy: -82.655601 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -17.237 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -168.167106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.167106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.167106 (E_RNA) where: Base-Base interactions energy: -98.983 where: short stacking energy: -53.281 Base-Backbone interact. energy: -0.094 local terms energy: -69.089939 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -8.901 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -120.254148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.254148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.254148 (E_RNA) where: Base-Base interactions energy: -56.308 where: short stacking energy: -48.121 Base-Backbone interact. energy: -0.306 local terms energy: -63.639745 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -162.539573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.539573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.539573 (E_RNA) where: Base-Base interactions energy: -86.803 where: short stacking energy: -41.471 Base-Backbone interact. energy: -0.073 local terms energy: -75.663508 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -14.206 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -129.510273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.510273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.510273 (E_RNA) where: Base-Base interactions energy: -60.250 where: short stacking energy: -41.653 Base-Backbone interact. energy: 0.258 local terms energy: -69.517576 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -90.752993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.752993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.752993 (E_RNA) where: Base-Base interactions energy: -37.653 where: short stacking energy: -22.914 Base-Backbone interact. energy: -0.407 local terms energy: -52.693144 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: 5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -92.005390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.005390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.005390 (E_RNA) where: Base-Base interactions energy: -34.875 where: short stacking energy: -24.876 Base-Backbone interact. energy: -0.076 local terms energy: -57.053810 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -1.142 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -89.222342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.222342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.222342 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -25.413 Base-Backbone interact. energy: -0.118 local terms energy: -59.972262 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -82.772073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.772073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.772073 (E_RNA) where: Base-Base interactions energy: -30.659 where: short stacking energy: -29.522 Base-Backbone interact. energy: -0.203 local terms energy: -51.910013 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -9.220 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -227.868676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.868676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.868676 (E_RNA) where: Base-Base interactions energy: -148.545 where: short stacking energy: -62.465 Base-Backbone interact. energy: 0.787 local terms energy: -80.110991 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -175.407660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.407660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.407660 (E_RNA) where: Base-Base interactions energy: -96.462 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.001 local terms energy: -78.944540 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -15.237 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -158.799847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.799847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.799847 (E_RNA) where: Base-Base interactions energy: -86.814 where: short stacking energy: -58.755 Base-Backbone interact. energy: -0.089 local terms energy: -71.896532 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -11.027 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: 5 Temperature: 1.050000 Total energy: -176.484477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.484477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.484477 (E_RNA) where: Base-Base interactions energy: -97.116 where: short stacking energy: -54.879 Base-Backbone interact. energy: -2.404 local terms energy: -76.964932 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -156.269626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.269626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.269626 (E_RNA) where: Base-Base interactions energy: -81.830 where: short stacking energy: -50.784 Base-Backbone interact. energy: -0.220 local terms energy: -74.219224 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -109.111658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.111658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.111658 (E_RNA) where: Base-Base interactions energy: -49.645 where: short stacking energy: -26.369 Base-Backbone interact. energy: 0.102 local terms energy: -59.569081 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -4.598 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -94.720550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.720550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.720550 (E_RNA) where: Base-Base interactions energy: -38.442 where: short stacking energy: -24.507 Base-Backbone interact. energy: -0.246 local terms energy: -56.032396 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -1.438 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -94.331499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.331499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.331499 (E_RNA) where: Base-Base interactions energy: -48.633 where: short stacking energy: -31.587 Base-Backbone interact. energy: -0.319 local terms energy: -45.379235 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -88.880461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.880461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.880461 (E_RNA) where: Base-Base interactions energy: -33.739 where: short stacking energy: -24.705 Base-Backbone interact. energy: -0.119 local terms energy: -55.022237 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -2.091 tors. eta vs tors. theta energy: -6.542 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -88.887802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.887802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.887802 (E_RNA) where: Base-Base interactions energy: -38.160 where: short stacking energy: -33.944 Base-Backbone interact. energy: -1.496 local terms energy: -49.231786 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: 0.522 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -214.646325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.646325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.646325 (E_RNA) where: Base-Base interactions energy: -139.722 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.225 local terms energy: -74.698945 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -12.199 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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -185.153711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.153711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.153711 (E_RNA) where: Base-Base interactions energy: -114.135 where: short stacking energy: -54.360 Base-Backbone interact. energy: -0.215 local terms energy: -70.803384 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -178.754088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.754088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.754088 (E_RNA) where: Base-Base interactions energy: -107.674 where: short stacking energy: -53.516 Base-Backbone interact. energy: -0.832 local terms energy: -70.247502 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -14.705 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -163.645001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.645001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.645001 (E_RNA) where: Base-Base interactions energy: -84.979 where: short stacking energy: -59.735 Base-Backbone interact. energy: -0.094 local terms energy: -78.571414 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -11.545 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -104.933987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.933987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.933987 (E_RNA) where: Base-Base interactions energy: -42.838 where: short stacking energy: -37.372 Base-Backbone interact. energy: -0.204 local terms energy: -61.891781 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -142.311555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.311555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.311555 (E_RNA) where: Base-Base interactions energy: -83.287 where: short stacking energy: -52.822 Base-Backbone interact. energy: -0.166 local terms energy: -58.858677 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -108.622673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.622673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.622673 (E_RNA) where: Base-Base interactions energy: -47.887 where: short stacking energy: -27.268 Base-Backbone interact. energy: -0.092 local terms energy: -60.644028 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -87.185720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.185720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.185720 (E_RNA) where: Base-Base interactions energy: -33.076 where: short stacking energy: -16.004 Base-Backbone interact. energy: -0.110 local terms energy: -54.000194 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -90.745960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.745960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.745960 (E_RNA) where: Base-Base interactions energy: -30.705 where: short stacking energy: -26.801 Base-Backbone interact. energy: -0.980 local terms energy: -59.060609 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -88.110170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.110170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.110170 (E_RNA) where: Base-Base interactions energy: -31.561 where: short stacking energy: -26.756 Base-Backbone interact. energy: -1.223 local terms energy: -55.325541 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -217.066376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.066376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.066376 (E_RNA) where: Base-Base interactions energy: -145.398 where: short stacking energy: -64.199 Base-Backbone interact. energy: 0.320 local terms energy: -71.988487 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -11.659 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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -172.915460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.915460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.915460 (E_RNA) where: Base-Base interactions energy: -106.079 where: short stacking energy: -54.375 Base-Backbone interact. energy: -0.141 local terms energy: -66.695480 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -12.869 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: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -195.005120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.005120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.005120 (E_RNA) where: Base-Base interactions energy: -121.960 where: short stacking energy: -63.580 Base-Backbone interact. energy: 0.326 local terms energy: -73.371362 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -129.368525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.368525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.368525 (E_RNA) where: Base-Base interactions energy: -55.570 where: short stacking energy: -42.513 Base-Backbone interact. energy: -0.163 local terms energy: -73.635418 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -102.090465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.090465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.090465 (E_RNA) where: Base-Base interactions energy: -40.447 where: short stacking energy: -40.271 Base-Backbone interact. energy: 1.908 local terms energy: -63.551036 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -110.312111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.312111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.312111 (E_RNA) where: Base-Base interactions energy: -45.662 where: short stacking energy: -45.241 Base-Backbone interact. energy: 0.227 local terms energy: -64.877236 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -9.741 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -91.899592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.899592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.899592 (E_RNA) where: Base-Base interactions energy: -41.586 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.673 local terms energy: -49.640302 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -90.033272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.033272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.033272 (E_RNA) where: Base-Base interactions energy: -34.358 where: short stacking energy: -29.772 Base-Backbone interact. energy: -0.163 local terms energy: -55.512065 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: 1.574 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: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -88.813066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.813066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.813066 (E_RNA) where: Base-Base interactions energy: -37.692 where: short stacking energy: -27.960 Base-Backbone interact. energy: -0.676 local terms energy: -50.445119 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 1.036 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -95.225338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.225338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.225338 (E_RNA) where: Base-Base interactions energy: -49.122 where: short stacking energy: -29.352 Base-Backbone interact. energy: 0.066 local terms energy: -46.169432 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -207.191655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.191655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.191655 (E_RNA) where: Base-Base interactions energy: -133.433 where: short stacking energy: -63.613 Base-Backbone interact. energy: -0.465 local terms energy: -73.293671 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -14.759 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: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -206.834917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.834917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.834917 (E_RNA) where: Base-Base interactions energy: -120.688 where: short stacking energy: -71.688 Base-Backbone interact. energy: -0.003 local terms energy: -86.143822 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -24.497 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: 8 Temperature: 1.000000 Total energy: -192.727161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.727161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.727161 (E_RNA) where: Base-Base interactions energy: -116.724 where: short stacking energy: -65.535 Base-Backbone interact. energy: -0.785 local terms energy: -75.218141 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -116.815112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.815112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.815112 (E_RNA) where: Base-Base interactions energy: -42.588 where: short stacking energy: -34.431 Base-Backbone interact. energy: -0.229 local terms energy: -73.998547 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -115.158553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.158553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.158553 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -45.218 Base-Backbone interact. energy: 0.375 local terms energy: -67.224665 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -108.170998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.170998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.170998 (E_RNA) where: Base-Base interactions energy: -52.963 where: short stacking energy: -33.567 Base-Backbone interact. energy: -0.268 local terms energy: -54.939874 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -100.630639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.630639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.630639 (E_RNA) where: Base-Base interactions energy: -42.234 where: short stacking energy: -26.499 Base-Backbone interact. energy: -0.097 local terms energy: -58.299868 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -0.828 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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -88.393460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.393460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.393460 (E_RNA) where: Base-Base interactions energy: -25.541 where: short stacking energy: -20.502 Base-Backbone interact. energy: -0.230 local terms energy: -62.622230 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -2.440 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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -80.618178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.618178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.618178 (E_RNA) where: Base-Base interactions energy: -33.321 where: short stacking energy: -26.444 Base-Backbone interact. energy: -0.259 local terms energy: -47.038155 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -88.297912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.297912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.297912 (E_RNA) where: Base-Base interactions energy: -34.670 where: short stacking energy: -30.608 Base-Backbone interact. energy: 0.731 local terms energy: -54.358790 where: bonds (distance) C4'-P energy: -7.246 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -235.184255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.184255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.184255 (E_RNA) where: Base-Base interactions energy: -156.074 where: short stacking energy: -72.952 Base-Backbone interact. energy: 1.877 local terms energy: -80.987237 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -16.387 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: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -194.318789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.318789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.318789 (E_RNA) where: Base-Base interactions energy: -114.098 where: short stacking energy: -63.348 Base-Backbone interact. energy: -0.011 local terms energy: -80.209060 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -8.657 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: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -206.365452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.365452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.365452 (E_RNA) where: Base-Base interactions energy: -122.000 where: short stacking energy: -69.571 Base-Backbone interact. energy: -0.004 local terms energy: -84.361007 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -142.841011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.841011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.841011 (E_RNA) where: Base-Base interactions energy: -56.528 where: short stacking energy: -42.756 Base-Backbone interact. energy: -0.032 local terms energy: -86.281404 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -13.636 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: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -112.591799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.591799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.591799 (E_RNA) where: Base-Base interactions energy: -44.972 where: short stacking energy: -31.193 Base-Backbone interact. energy: -1.757 local terms energy: -65.862566 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -11.446 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: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -107.739635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.739635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.739635 (E_RNA) where: Base-Base interactions energy: -45.351 where: short stacking energy: -37.826 Base-Backbone interact. energy: 0.145 local terms energy: -62.533930 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -4.025 tors. eta vs tors. theta energy: -4.048 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -88.521907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.521907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.521907 (E_RNA) where: Base-Base interactions energy: -23.152 where: short stacking energy: -23.152 Base-Backbone interact. energy: -1.116 local terms energy: -64.253199 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -8.218 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -8.049 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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -89.036625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.036625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.036625 (E_RNA) where: Base-Base interactions energy: -28.738 where: short stacking energy: -27.545 Base-Backbone interact. energy: 0.011 local terms energy: -60.309369 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -106.862430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.862430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.862430 (E_RNA) where: Base-Base interactions energy: -41.689 where: short stacking energy: -32.932 Base-Backbone interact. energy: -0.201 local terms energy: -64.972004 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -5.842 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: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -82.851637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.851637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.851637 (E_RNA) where: Base-Base interactions energy: -31.472 where: short stacking energy: -20.994 Base-Backbone interact. energy: -0.510 local terms energy: -50.869278 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -0.873 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: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -230.292362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.292362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.292362 (E_RNA) where: Base-Base interactions energy: -143.818 where: short stacking energy: -73.015 Base-Backbone interact. energy: -0.736 local terms energy: -85.738848 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -17.869 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -201.294026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.294026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.294026 (E_RNA) where: Base-Base interactions energy: -123.899 where: short stacking energy: -62.586 Base-Backbone interact. energy: 0.592 local terms energy: -77.987750 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -196.613090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.613090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.613090 (E_RNA) where: Base-Base interactions energy: -119.484 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.248 local terms energy: -76.880517 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -151.142288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.142288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.142288 (E_RNA) where: Base-Base interactions energy: -73.587 where: short stacking energy: -49.258 Base-Backbone interact. energy: -0.135 local terms energy: -77.420389 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -127.032271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.032271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.032271 (E_RNA) where: Base-Base interactions energy: -63.049 where: short stacking energy: -35.626 Base-Backbone interact. energy: 1.579 local terms energy: -65.561976 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -107.088278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.088278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.088278 (E_RNA) where: Base-Base interactions energy: -47.066 where: short stacking energy: -47.066 Base-Backbone interact. energy: -0.088 local terms energy: -59.934768 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -4.166 tors. eta vs tors. theta energy: -7.342 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: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -98.292040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.292040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.292040 (E_RNA) where: Base-Base interactions energy: -31.259 where: short stacking energy: -31.057 Base-Backbone interact. energy: -0.149 local terms energy: -66.884091 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -94.033779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.033779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.033779 (E_RNA) where: Base-Base interactions energy: -30.837 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.014 local terms energy: -63.182393 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -3.122 tors. eta vs tors. theta energy: -8.651 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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -89.462714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.462714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.462714 (E_RNA) where: Base-Base interactions energy: -30.818 where: short stacking energy: -29.922 Base-Backbone interact. energy: 0.170 local terms energy: -58.814961 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -4.462 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: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -88.305912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.305912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.305912 (E_RNA) where: Base-Base interactions energy: -32.671 where: short stacking energy: -25.967 Base-Backbone interact. energy: 0.674 local terms energy: -56.308727 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -6.723 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -221.219193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.219193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.219193 (E_RNA) where: Base-Base interactions energy: -145.185 where: short stacking energy: -67.371 Base-Backbone interact. energy: -0.585 local terms energy: -75.448940 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -201.150183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.150183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.150183 (E_RNA) where: Base-Base interactions energy: -128.220 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.191 local terms energy: -72.739198 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -193.683467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.683467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.683467 (E_RNA) where: Base-Base interactions energy: -117.791 where: short stacking energy: -60.459 Base-Backbone interact. energy: -0.035 local terms energy: -75.856950 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -11.264 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: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -104.869291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.869291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.869291 (E_RNA) where: Base-Base interactions energy: -35.958 where: short stacking energy: -35.958 Base-Backbone interact. energy: -0.380 local terms energy: -68.530712 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -105.961719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.961719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.961719 (E_RNA) where: Base-Base interactions energy: -45.393 where: short stacking energy: -40.987 Base-Backbone interact. energy: -0.273 local terms energy: -60.295935 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -3.937 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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -107.566371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.566371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.566371 (E_RNA) where: Base-Base interactions energy: -41.390 where: short stacking energy: -38.561 Base-Backbone interact. energy: -0.131 local terms energy: -66.045198 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -100.918406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.918406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.918406 (E_RNA) where: Base-Base interactions energy: -33.658 where: short stacking energy: -25.518 Base-Backbone interact. energy: -0.378 local terms energy: -66.882224 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -97.868832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.868832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.868832 (E_RNA) where: Base-Base interactions energy: -37.471 where: short stacking energy: -31.151 Base-Backbone interact. energy: -0.495 local terms energy: -59.903299 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -14.472 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -86.225394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.225394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.225394 (E_RNA) where: Base-Base interactions energy: -32.663 where: short stacking energy: -25.841 Base-Backbone interact. energy: -0.258 local terms energy: -53.304694 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: 2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -84.309114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.309114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.309114 (E_RNA) where: Base-Base interactions energy: -23.691 where: short stacking energy: -21.956 Base-Backbone interact. energy: 1.712 local terms energy: -62.330048 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -224.070703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.070703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.070703 (E_RNA) where: Base-Base interactions energy: -137.729 where: short stacking energy: -65.635 Base-Backbone interact. energy: -0.067 local terms energy: -86.274899 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -19.252 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -211.342965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.342965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.342965 (E_RNA) where: Base-Base interactions energy: -133.738 where: short stacking energy: -61.562 Base-Backbone interact. energy: -0.328 local terms energy: -77.276825 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -199.290840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.290840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.290840 (E_RNA) where: Base-Base interactions energy: -112.161 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.155 local terms energy: -86.975238 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -12.735 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: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -126.253318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.253318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.253318 (E_RNA) where: Base-Base interactions energy: -54.930 where: short stacking energy: -54.930 Base-Backbone interact. energy: -0.007 local terms energy: -71.315771 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -117.566386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.566386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.566386 (E_RNA) where: Base-Base interactions energy: -55.299 where: short stacking energy: -36.206 Base-Backbone interact. energy: -0.110 local terms energy: -62.157477 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -108.400420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.400420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.400420 (E_RNA) where: Base-Base interactions energy: -38.602 where: short stacking energy: -38.802 Base-Backbone interact. energy: -0.297 local terms energy: -69.501017 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -12.200 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: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -127.118740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.118740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.118740 (E_RNA) where: Base-Base interactions energy: -62.634 where: short stacking energy: -30.182 Base-Backbone interact. energy: -0.127 local terms energy: -64.357469 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -2.394 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: 12 Temperature: 1.250000 Total energy: -94.352733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.352733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.352733 (E_RNA) where: Base-Base interactions energy: -37.763 where: short stacking energy: -24.587 Base-Backbone interact. energy: -0.206 local terms energy: -56.383399 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -80.922898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.922898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.922898 (E_RNA) where: Base-Base interactions energy: -28.158 where: short stacking energy: -19.592 Base-Backbone interact. energy: -0.608 local terms energy: -52.156547 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -0.704 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -98.170961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.170961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.170961 (E_RNA) where: Base-Base interactions energy: -41.542 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.034 local terms energy: -56.594798 where: bonds (distance) C4'-P energy: -7.781 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -1.096 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -217.958703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.958703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.958703 (E_RNA) where: Base-Base interactions energy: -128.591 where: short stacking energy: -69.251 Base-Backbone interact. energy: -0.035 local terms energy: -89.333274 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -207.443005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.443005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.443005 (E_RNA) where: Base-Base interactions energy: -127.593 where: short stacking energy: -62.515 Base-Backbone interact. energy: -0.327 local terms energy: -79.523023 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -197.937567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.937567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.937567 (E_RNA) where: Base-Base interactions energy: -124.062 where: short stacking energy: -67.916 Base-Backbone interact. energy: 0.864 local terms energy: -74.739013 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -122.018571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.018571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.018571 (E_RNA) where: Base-Base interactions energy: -59.105 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.101 local terms energy: -62.813372 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -118.569464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.569464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.569464 (E_RNA) where: Base-Base interactions energy: -45.090 where: short stacking energy: -44.776 Base-Backbone interact. energy: -0.043 local terms energy: -73.436090 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -10.388 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: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -112.517112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.517112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.517112 (E_RNA) where: Base-Base interactions energy: -46.265 where: short stacking energy: -33.379 Base-Backbone interact. energy: -0.681 local terms energy: -65.571251 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -3.255 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: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -99.938510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.938510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.938510 (E_RNA) where: Base-Base interactions energy: -41.291 where: short stacking energy: -35.202 Base-Backbone interact. energy: -0.110 local terms energy: -58.537096 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -11.744 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -101.838149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.838149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.838149 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -36.408 Base-Backbone interact. energy: -0.001 local terms energy: -65.428785 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -10.009 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: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -85.053155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.053155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.053155 (E_RNA) where: Base-Base interactions energy: -31.706 where: short stacking energy: -24.619 Base-Backbone interact. energy: -0.909 local terms energy: -52.438866 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -3.019 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -87.936542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.936542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.936542 (E_RNA) where: Base-Base interactions energy: -27.061 where: short stacking energy: -27.061 Base-Backbone interact. energy: -0.243 local terms energy: -60.633045 where: bonds (distance) C4'-P energy: -6.236 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -7.709 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -229.209459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.209459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.209459 (E_RNA) where: Base-Base interactions energy: -147.365 where: short stacking energy: -74.290 Base-Backbone interact. energy: 0.321 local terms energy: -82.164524 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -17.945 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -209.199205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.199205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.199205 (E_RNA) where: Base-Base interactions energy: -133.937 where: short stacking energy: -49.531 Base-Backbone interact. energy: 0.223 local terms energy: -75.484843 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -13.447 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -194.857602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.857602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.857602 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -61.983 Base-Backbone interact. energy: -0.159 local terms energy: -82.357968 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -12.179 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -118.965258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.965258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.965258 (E_RNA) where: Base-Base interactions energy: -48.442 where: short stacking energy: -38.809 Base-Backbone interact. energy: -0.125 local terms energy: -70.398427 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -11.773 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: 14 Temperature: 1.100000 Total energy: -117.154336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.154336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.154336 (E_RNA) where: Base-Base interactions energy: -58.930 where: short stacking energy: -46.977 Base-Backbone interact. energy: -0.238 local terms energy: -57.985676 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -97.012288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.012288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012288 (E_RNA) where: Base-Base interactions energy: -41.229 where: short stacking energy: -37.015 Base-Backbone interact. energy: -0.218 local terms energy: -55.565571 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -113.083157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.083157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.083157 (E_RNA) where: Base-Base interactions energy: -57.813 where: short stacking energy: -33.053 Base-Backbone interact. energy: 0.233 local terms energy: -55.503650 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -94.031384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.031384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.031384 (E_RNA) where: Base-Base interactions energy: -28.196 where: short stacking energy: -27.360 Base-Backbone interact. energy: -0.222 local terms energy: -65.612727 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -10.642 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -87.711606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.711606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.711606 (E_RNA) where: Base-Base interactions energy: -35.079 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.079 local terms energy: -52.553919 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -81.517691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.517691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.517691 (E_RNA) where: Base-Base interactions energy: -26.199 where: short stacking energy: -25.294 Base-Backbone interact. energy: 1.025 local terms energy: -56.343752 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -232.948348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.948348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.948348 (E_RNA) where: Base-Base interactions energy: -160.446 where: short stacking energy: -66.809 Base-Backbone interact. energy: -0.120 local terms energy: -72.381550 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -14.212 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: 15 Temperature: 0.950000 Total energy: -200.673203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.673203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.673203 (E_RNA) where: Base-Base interactions energy: -108.976 where: short stacking energy: -58.480 Base-Backbone interact. energy: -0.038 local terms energy: -91.659105 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -151.187957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.187957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.187957 (E_RNA) where: Base-Base interactions energy: -89.631 where: short stacking energy: -44.254 Base-Backbone interact. energy: 0.982 local terms energy: -62.539557 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -5.762 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: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -124.684317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.684317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.684317 (E_RNA) where: Base-Base interactions energy: -46.377 where: short stacking energy: -46.377 Base-Backbone interact. energy: -0.094 local terms energy: -78.213112 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -13.512 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -144.874126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.874126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.874126 (E_RNA) where: Base-Base interactions energy: -75.379 where: short stacking energy: -41.627 Base-Backbone interact. energy: -0.120 local terms energy: -69.375509 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -16.357 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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -110.758245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.758245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.758245 (E_RNA) where: Base-Base interactions energy: -43.450 where: short stacking energy: -33.016 Base-Backbone interact. energy: -0.487 local terms energy: -66.821291 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -93.781556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.781556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.781556 (E_RNA) where: Base-Base interactions energy: -32.233 where: short stacking energy: -29.484 Base-Backbone interact. energy: -0.067 local terms energy: -61.481342 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -1.645 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: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -86.732148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.732148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.732148 (E_RNA) where: Base-Base interactions energy: -26.254 where: short stacking energy: -25.979 Base-Backbone interact. energy: -0.273 local terms energy: -60.204880 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -97.321274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.321274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.321274 (E_RNA) where: Base-Base interactions energy: -59.518 where: short stacking energy: -24.956 Base-Backbone interact. energy: -0.310 local terms energy: -37.493990 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -8.716 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: 8.982 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: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -88.427103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.427103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.427103 (E_RNA) where: Base-Base interactions energy: -39.059 where: short stacking energy: -29.930 Base-Backbone interact. energy: -0.221 local terms energy: -49.147261 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -236.992077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.992077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.992077 (E_RNA) where: Base-Base interactions energy: -150.234 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.755 local terms energy: -86.002688 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -17.945 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -208.558854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.558854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.558854 (E_RNA) where: Base-Base interactions energy: -117.253 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.121 local terms energy: -91.185656 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -12.589 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: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -178.220561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.220561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.220561 (E_RNA) where: Base-Base interactions energy: -109.806 where: short stacking energy: -53.059 Base-Backbone interact. energy: 0.799 local terms energy: -69.213415 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -132.870468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.870468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.870468 (E_RNA) where: Base-Base interactions energy: -63.141 where: short stacking energy: -34.244 Base-Backbone interact. energy: -0.108 local terms energy: -69.621472 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -111.717520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.717520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.717520 (E_RNA) where: Base-Base interactions energy: -55.880 where: short stacking energy: -40.017 Base-Backbone interact. energy: -0.163 local terms energy: -55.674106 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -6.584 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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -105.736716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.736716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.736716 (E_RNA) where: Base-Base interactions energy: -44.641 where: short stacking energy: -28.150 Base-Backbone interact. energy: -0.496 local terms energy: -60.600033 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -103.864069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.864069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.864069 (E_RNA) where: Base-Base interactions energy: -45.928 where: short stacking energy: -35.446 Base-Backbone interact. energy: -0.205 local terms energy: -57.731328 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -8.250 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -87.432157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.432157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.432157 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -32.758 Base-Backbone interact. energy: -0.457 local terms energy: -54.217703 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: 0.587 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: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -93.020042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.020042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.020042 (E_RNA) where: Base-Base interactions energy: -36.753 where: short stacking energy: -15.586 Base-Backbone interact. energy: 0.167 local terms energy: -56.433921 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: 1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -90.186903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.186903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.186903 (E_RNA) where: Base-Base interactions energy: -33.817 where: short stacking energy: -23.033 Base-Backbone interact. energy: -1.693 local terms energy: -54.676806 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -226.690925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.690925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.690925 (E_RNA) where: Base-Base interactions energy: -138.899 where: short stacking energy: -63.959 Base-Backbone interact. energy: -0.597 local terms energy: -87.194653 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -200.403453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.403453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.403453 (E_RNA) where: Base-Base interactions energy: -125.119 where: short stacking energy: -60.374 Base-Backbone interact. energy: 0.211 local terms energy: -75.495375 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -11.212 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -191.612968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.612968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.612968 (E_RNA) where: Base-Base interactions energy: -114.669 where: short stacking energy: -57.226 Base-Backbone interact. energy: 0.663 local terms energy: -77.607059 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -136.080665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.080665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.080665 (E_RNA) where: Base-Base interactions energy: -72.528 where: short stacking energy: -44.914 Base-Backbone interact. energy: -0.814 local terms energy: -62.738762 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -10.813 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: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -104.830173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.830173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.830173 (E_RNA) where: Base-Base interactions energy: -49.314 where: short stacking energy: -30.675 Base-Backbone interact. energy: 0.833 local terms energy: -56.349750 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -102.457441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.457441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.457441 (E_RNA) where: Base-Base interactions energy: -47.473 where: short stacking energy: -36.543 Base-Backbone interact. energy: 1.445 local terms energy: -56.428983 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -3.663 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: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -93.502673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.502673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.502673 (E_RNA) where: Base-Base interactions energy: -37.849 where: short stacking energy: -29.188 Base-Backbone interact. energy: -0.172 local terms energy: -55.481695 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -93.791174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.791174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.791174 (E_RNA) where: Base-Base interactions energy: -34.994 where: short stacking energy: -28.141 Base-Backbone interact. energy: -0.073 local terms energy: -58.723388 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -88.608930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.608930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.608930 (E_RNA) where: Base-Base interactions energy: -32.456 where: short stacking energy: -23.152 Base-Backbone interact. energy: -0.646 local terms energy: -55.506916 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -1.316 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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -88.014875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.014875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.014875 (E_RNA) where: Base-Base interactions energy: -32.705 where: short stacking energy: -16.059 Base-Backbone interact. energy: -1.556 local terms energy: -53.754502 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -0.456 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -230.757215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.757215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.757215 (E_RNA) where: Base-Base interactions energy: -139.767 where: short stacking energy: -73.686 Base-Backbone interact. energy: -0.260 local terms energy: -90.730831 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -202.219579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.219579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.219579 (E_RNA) where: Base-Base interactions energy: -133.147 where: short stacking energy: -60.202 Base-Backbone interact. energy: 0.662 local terms energy: -69.734593 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -210.512076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.512076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.512076 (E_RNA) where: Base-Base interactions energy: -131.335 where: short stacking energy: -65.992 Base-Backbone interact. energy: 2.406 local terms energy: -81.582768 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -16.181 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -126.166674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.166674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.166674 (E_RNA) where: Base-Base interactions energy: -58.270 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.266 local terms energy: -67.630291 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -10.554 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: 18 Temperature: 1.100000 Total energy: -119.521256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.521256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.521256 (E_RNA) where: Base-Base interactions energy: -56.959 where: short stacking energy: -34.321 Base-Backbone interact. energy: -0.301 local terms energy: -62.262039 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -123.769376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.769376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.769376 (E_RNA) where: Base-Base interactions energy: -52.749 where: short stacking energy: -51.279 Base-Backbone interact. energy: -0.041 local terms energy: -70.979097 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -101.455206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.455206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.455206 (E_RNA) where: Base-Base interactions energy: -45.354 where: short stacking energy: -27.625 Base-Backbone interact. energy: -0.302 local terms energy: -55.799127 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -13.725 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: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -105.207808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.207808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.207808 (E_RNA) where: Base-Base interactions energy: -38.944 where: short stacking energy: -30.104 Base-Backbone interact. energy: -0.346 local terms energy: -65.917930 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -86.588424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.588424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.588424 (E_RNA) where: Base-Base interactions energy: -32.862 where: short stacking energy: -32.862 Base-Backbone interact. energy: -0.117 local terms energy: -53.609885 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -90.645840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.645840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.645840 (E_RNA) where: Base-Base interactions energy: -29.218 where: short stacking energy: -23.152 Base-Backbone interact. energy: -0.212 local terms energy: -61.215313 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -229.611818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.611818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.611818 (E_RNA) where: Base-Base interactions energy: -136.942 where: short stacking energy: -71.465 Base-Backbone interact. energy: -0.018 local terms energy: -92.652074 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -26.757 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -208.324903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.324903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.324903 (E_RNA) where: Base-Base interactions energy: -128.753 where: short stacking energy: -66.404 Base-Backbone interact. energy: 0.339 local terms energy: -79.910577 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -14.464 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -190.139815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.139815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.139815 (E_RNA) where: Base-Base interactions energy: -111.455 where: short stacking energy: -55.313 Base-Backbone interact. energy: -0.377 local terms energy: -78.307504 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -151.094898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.094898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.094898 (E_RNA) where: Base-Base interactions energy: -83.629 where: short stacking energy: -47.452 Base-Backbone interact. energy: -0.112 local terms energy: -67.353869 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -125.753165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.753165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.753165 (E_RNA) where: Base-Base interactions energy: -65.281 where: short stacking energy: -36.123 Base-Backbone interact. energy: 0.290 local terms energy: -60.762819 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -103.612099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.612099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.612099 (E_RNA) where: Base-Base interactions energy: -36.456 where: short stacking energy: -23.508 Base-Backbone interact. energy: -1.454 local terms energy: -65.702551 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -100.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.575389 (E_RNA) where: Base-Base interactions energy: -43.169 where: short stacking energy: -34.932 Base-Backbone interact. energy: -0.212 local terms energy: -57.194190 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: 0.944 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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -86.793212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.793212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.793212 (E_RNA) where: Base-Base interactions energy: -30.909 where: short stacking energy: -30.909 Base-Backbone interact. energy: -1.087 local terms energy: -54.796861 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -82.601935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.601935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.601935 (E_RNA) where: Base-Base interactions energy: -27.267 where: short stacking energy: -15.997 Base-Backbone interact. energy: -0.324 local terms energy: -55.011151 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: 3.426 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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -77.300453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.300453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.300453 (E_RNA) where: Base-Base interactions energy: -26.413 where: short stacking energy: -11.351 Base-Backbone interact. energy: -0.740 local terms energy: -50.147557 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: 3.955 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: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -208.574932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.574932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.574932 (E_RNA) where: Base-Base interactions energy: -127.522 where: short stacking energy: -66.296 Base-Backbone interact. energy: -0.301 local terms energy: -80.751534 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -16.199 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -205.330831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.330831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.330831 (E_RNA) where: Base-Base interactions energy: -117.529 where: short stacking energy: -60.862 Base-Backbone interact. energy: -0.731 local terms energy: -87.070939 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -189.250140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.250140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.250140 (E_RNA) where: Base-Base interactions energy: -109.862 where: short stacking energy: -62.870 Base-Backbone interact. energy: -0.297 local terms energy: -79.090586 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -157.635003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.635003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.635003 (E_RNA) where: Base-Base interactions energy: -82.821 where: short stacking energy: -44.994 Base-Backbone interact. energy: -0.339 local terms energy: -74.474724 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -118.534385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.534385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.534385 (E_RNA) where: Base-Base interactions energy: -52.113 where: short stacking energy: -31.568 Base-Backbone interact. energy: 0.666 local terms energy: -67.088019 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -4.369 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -110.991903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.991903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.991903 (E_RNA) where: Base-Base interactions energy: -46.984 where: short stacking energy: -30.095 Base-Backbone interact. energy: -1.146 local terms energy: -62.862098 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -96.191448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.191448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.191448 (E_RNA) where: Base-Base interactions energy: -34.865 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.174 local terms energy: -61.151892 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -90.964926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.964926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.964926 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -30.969 Base-Backbone interact. energy: -0.143 local terms energy: -59.172561 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -5.794 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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -83.060153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.060153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.060153 (E_RNA) where: Base-Base interactions energy: -23.778 where: short stacking energy: -18.485 Base-Backbone interact. energy: 0.033 local terms energy: -59.315972 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -14.098 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: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -88.200087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.200087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.200087 (E_RNA) where: Base-Base interactions energy: -30.518 where: short stacking energy: -30.030 Base-Backbone interact. energy: -0.021 local terms energy: -57.661395 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -6.960 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -211.037364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.037364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.037364 (E_RNA) where: Base-Base interactions energy: -127.536 where: short stacking energy: -57.068 Base-Backbone interact. energy: -0.301 local terms energy: -83.199961 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -208.365512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.365512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.365512 (E_RNA) where: Base-Base interactions energy: -127.517 where: short stacking energy: -72.307 Base-Backbone interact. energy: -1.051 local terms energy: -79.797544 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -195.941335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.941335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.941335 (E_RNA) where: Base-Base interactions energy: -120.866 where: short stacking energy: -60.758 Base-Backbone interact. energy: -0.212 local terms energy: -74.863978 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -10.042 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: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -155.417114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.417114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.417114 (E_RNA) where: Base-Base interactions energy: -82.487 where: short stacking energy: -51.959 Base-Backbone interact. energy: -0.005 local terms energy: -72.924672 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -130.527593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.527593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.527593 (E_RNA) where: Base-Base interactions energy: -55.051 where: short stacking energy: -38.658 Base-Backbone interact. energy: -1.346 local terms energy: -74.130520 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -147.026738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.026738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.026738 (E_RNA) where: Base-Base interactions energy: -84.706 where: short stacking energy: -56.294 Base-Backbone interact. energy: -0.078 local terms energy: -62.242483 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -12.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -100.016191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.016191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.016191 (E_RNA) where: Base-Base interactions energy: -39.596 where: short stacking energy: -39.070 Base-Backbone interact. energy: -0.287 local terms energy: -60.133560 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -4.178 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: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -88.969045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.969045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.969045 (E_RNA) where: Base-Base interactions energy: -21.836 where: short stacking energy: -20.885 Base-Backbone interact. energy: -0.131 local terms energy: -67.001456 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -93.310507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.310507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.310507 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -25.216 Base-Backbone interact. energy: -1.046 local terms energy: -53.543966 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -5.284 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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -84.372979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.372979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.372979 (E_RNA) where: Base-Base interactions energy: -26.007 where: short stacking energy: -25.897 Base-Backbone interact. energy: -0.047 local terms energy: -58.318175 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -3.934 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -236.968296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.968296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.968296 (E_RNA) where: Base-Base interactions energy: -142.410 where: short stacking energy: -73.967 Base-Backbone interact. energy: -0.062 local terms energy: -94.495464 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -21.759 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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -211.096274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.096274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.096274 (E_RNA) where: Base-Base interactions energy: -130.786 where: short stacking energy: -60.039 Base-Backbone interact. energy: -0.188 local terms energy: -80.122275 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -16.036 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: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -196.969235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.969235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.969235 (E_RNA) where: Base-Base interactions energy: -120.331 where: short stacking energy: -55.067 Base-Backbone interact. energy: -2.001 local terms energy: -74.637747 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -155.527623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.527623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.527623 (E_RNA) where: Base-Base interactions energy: -81.765 where: short stacking energy: -50.490 Base-Backbone interact. energy: -0.136 local terms energy: -73.626725 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -176.099063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.099063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.099063 (E_RNA) where: Base-Base interactions energy: -111.848 where: short stacking energy: -56.107 Base-Backbone interact. energy: 0.894 local terms energy: -65.145769 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -108.758614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.758614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.758614 (E_RNA) where: Base-Base interactions energy: -42.574 where: short stacking energy: -13.485 Base-Backbone interact. energy: -0.585 local terms energy: -65.599780 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: 0.048 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: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -98.291304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.291304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.291304 (E_RNA) where: Base-Base interactions energy: -31.289 where: short stacking energy: -31.289 Base-Backbone interact. energy: 1.424 local terms energy: -68.426708 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -96.289683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.289683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.289683 (E_RNA) where: Base-Base interactions energy: -33.820 where: short stacking energy: -29.582 Base-Backbone interact. energy: 2.538 local terms energy: -65.006730 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -6.738 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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -90.376159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.376159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.376159 (E_RNA) where: Base-Base interactions energy: -34.036 where: short stacking energy: -24.596 Base-Backbone interact. energy: -0.445 local terms energy: -55.895735 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -87.682205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.682205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.682205 (E_RNA) where: Base-Base interactions energy: -30.054 where: short stacking energy: -22.349 Base-Backbone interact. energy: -0.309 local terms energy: -57.319621 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: 2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -225.695581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.695581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.695581 (E_RNA) where: Base-Base interactions energy: -141.596 where: short stacking energy: -69.321 Base-Backbone interact. energy: -0.070 local terms energy: -84.029654 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -18.652 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -216.935037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.935037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.935037 (E_RNA) where: Base-Base interactions energy: -136.784 where: short stacking energy: -61.952 Base-Backbone interact. energy: 1.939 local terms energy: -82.090702 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -205.843860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.843860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.843860 (E_RNA) where: Base-Base interactions energy: -132.155 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.769 local terms energy: -72.920447 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -18.058 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -185.001093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.001093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.001093 (E_RNA) where: Base-Base interactions energy: -111.865 where: short stacking energy: -53.308 Base-Backbone interact. energy: -0.028 local terms energy: -73.107649 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -127.622678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.622678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.622678 (E_RNA) where: Base-Base interactions energy: -57.848 where: short stacking energy: -41.412 Base-Backbone interact. energy: 0.421 local terms energy: -70.194904 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -99.290185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.290185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.290185 (E_RNA) where: Base-Base interactions energy: -40.504 where: short stacking energy: -32.071 Base-Backbone interact. energy: -0.124 local terms energy: -58.661914 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -2.795 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -96.169732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.169732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.169732 (E_RNA) where: Base-Base interactions energy: -31.530 where: short stacking energy: -23.280 Base-Backbone interact. energy: 1.047 local terms energy: -65.686433 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -2.991 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -126.773680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.773680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.773680 (E_RNA) where: Base-Base interactions energy: -68.432 where: short stacking energy: -37.256 Base-Backbone interact. energy: -0.062 local terms energy: -58.279748 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -98.372106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.372106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.372106 (E_RNA) where: Base-Base interactions energy: -35.808 where: short stacking energy: -33.800 Base-Backbone interact. energy: -0.359 local terms energy: -62.205191 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -7.823 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: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -83.889694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.889694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.889694 (E_RNA) where: Base-Base interactions energy: -23.808 where: short stacking energy: -20.296 Base-Backbone interact. energy: -0.529 local terms energy: -59.552257 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: 0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -217.653072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.653072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.653072 (E_RNA) where: Base-Base interactions energy: -135.487 where: short stacking energy: -68.851 Base-Backbone interact. energy: 0.661 local terms energy: -82.827192 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -19.957 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -224.526274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.526274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.526274 (E_RNA) where: Base-Base interactions energy: -141.833 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.642 local terms energy: -82.051434 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -212.745576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.745576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.745576 (E_RNA) where: Base-Base interactions energy: -132.271 where: short stacking energy: -65.461 Base-Backbone interact. energy: -0.002 local terms energy: -80.472716 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -20.396 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -166.104186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.104186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.104186 (E_RNA) where: Base-Base interactions energy: -92.620 where: short stacking energy: -43.690 Base-Backbone interact. energy: -0.083 local terms energy: -73.401696 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -117.450691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.450691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.450691 (E_RNA) where: Base-Base interactions energy: -57.377 where: short stacking energy: -40.467 Base-Backbone interact. energy: 1.494 local terms energy: -61.567698 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -108.744534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.744534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.744534 (E_RNA) where: Base-Base interactions energy: -40.389 where: short stacking energy: -40.389 Base-Backbone interact. energy: 0.128 local terms energy: -68.483844 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -96.748990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.748990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.748990 (E_RNA) where: Base-Base interactions energy: -41.360 where: short stacking energy: -26.023 Base-Backbone interact. energy: -0.053 local terms energy: -55.335651 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -3.452 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -86.243032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.243032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.243032 (E_RNA) where: Base-Base interactions energy: -30.893 where: short stacking energy: -26.474 Base-Backbone interact. energy: -0.277 local terms energy: -55.073118 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -8.391 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: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -87.072188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.072188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.072188 (E_RNA) where: Base-Base interactions energy: -32.958 where: short stacking energy: -24.698 Base-Backbone interact. energy: 0.568 local terms energy: -54.681859 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: 3.147 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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -93.527424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.527424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.527424 (E_RNA) where: Base-Base interactions energy: -33.404 where: short stacking energy: -29.898 Base-Backbone interact. energy: -0.009 local terms energy: -60.113626 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -10.886 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: 25 Temperature: 0.900000 Total energy: -226.560485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.560485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.560485 (E_RNA) where: Base-Base interactions energy: -136.880 where: short stacking energy: -62.364 Base-Backbone interact. energy: 0.218 local terms energy: -89.898724 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -20.817 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: 25 Temperature: 0.950000 Total energy: -221.083973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.083973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.083973 (E_RNA) where: Base-Base interactions energy: -131.435 where: short stacking energy: -73.488 Base-Backbone interact. energy: 0.451 local terms energy: -90.100877 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -207.020471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.020471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.020471 (E_RNA) where: Base-Base interactions energy: -148.233 where: short stacking energy: -62.343 Base-Backbone interact. energy: -0.905 local terms energy: -57.882551 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -145.267750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.267750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.267750 (E_RNA) where: Base-Base interactions energy: -72.500 where: short stacking energy: -34.745 Base-Backbone interact. energy: -0.599 local terms energy: -72.169245 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -11.096 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -164.147425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.147425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.147425 (E_RNA) where: Base-Base interactions energy: -100.913 where: short stacking energy: -51.759 Base-Backbone interact. energy: -0.114 local terms energy: -63.120582 where: bonds (distance) C4'-P energy: -7.796 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -14.565 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -103.539368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.539368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.539368 (E_RNA) where: Base-Base interactions energy: -43.077 where: short stacking energy: -43.077 Base-Backbone interact. energy: -0.211 local terms energy: -60.251711 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -112.812651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.812651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.812651 (E_RNA) where: Base-Base interactions energy: -51.023 where: short stacking energy: -40.333 Base-Backbone interact. energy: -0.555 local terms energy: -61.233963 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -6.645 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: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -97.615770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.615770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.615770 (E_RNA) where: Base-Base interactions energy: -33.213 where: short stacking energy: -32.694 Base-Backbone interact. energy: -0.153 local terms energy: -64.249530 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -95.465902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.465902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.465902 (E_RNA) where: Base-Base interactions energy: -33.559 where: short stacking energy: -33.559 Base-Backbone interact. energy: -0.103 local terms energy: -61.804186 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -4.837 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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -78.436143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.436143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.436143 (E_RNA) where: Base-Base interactions energy: -23.372 where: short stacking energy: -17.705 Base-Backbone interact. energy: -0.219 local terms energy: -54.845493 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: 3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -221.354071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.354071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.354071 (E_RNA) where: Base-Base interactions energy: -130.089 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.112 local terms energy: -91.152804 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -218.999725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.999725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.999725 (E_RNA) where: Base-Base interactions energy: -136.981 where: short stacking energy: -68.338 Base-Backbone interact. energy: -0.283 local terms energy: -81.735353 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -216.972770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.972770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.972770 (E_RNA) where: Base-Base interactions energy: -139.943 where: short stacking energy: -64.719 Base-Backbone interact. energy: -1.005 local terms energy: -76.024664 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -118.170654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.170654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.170654 (E_RNA) where: Base-Base interactions energy: -50.270 where: short stacking energy: -29.239 Base-Backbone interact. energy: -0.488 local terms energy: -67.412453 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -162.547486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.547486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.547486 (E_RNA) where: Base-Base interactions energy: -88.940 where: short stacking energy: -48.459 Base-Backbone interact. energy: -0.069 local terms energy: -73.538615 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -9.816 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -118.263803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.263803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.263803 (E_RNA) where: Base-Base interactions energy: -54.419 where: short stacking energy: -42.863 Base-Backbone interact. energy: -0.168 local terms energy: -63.676222 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -96.637986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.637986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.637986 (E_RNA) where: Base-Base interactions energy: -35.845 where: short stacking energy: -30.144 Base-Backbone interact. energy: -0.455 local terms energy: -60.337275 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -4.670 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -86.170818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.170818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.170818 (E_RNA) where: Base-Base interactions energy: -33.531 where: short stacking energy: -28.151 Base-Backbone interact. energy: -0.375 local terms energy: -52.264519 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -87.737865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.737865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.737865 (E_RNA) where: Base-Base interactions energy: -27.158 where: short stacking energy: -18.905 Base-Backbone interact. energy: -0.053 local terms energy: -60.527227 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -9.618 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -77.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.556733 (E_RNA) where: Base-Base interactions energy: -14.645 where: short stacking energy: -15.223 Base-Backbone interact. energy: -0.075 local terms energy: -62.836414 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -9.933 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -6.415 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: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -225.716814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.716814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.716814 (E_RNA) where: Base-Base interactions energy: -143.835 where: short stacking energy: -73.102 Base-Backbone interact. energy: -0.004 local terms energy: -81.878435 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -219.960533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.960533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.960533 (E_RNA) where: Base-Base interactions energy: -143.105 where: short stacking energy: -62.261 Base-Backbone interact. energy: -0.946 local terms energy: -75.909156 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -11.875 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -196.236718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.236718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.236718 (E_RNA) where: Base-Base interactions energy: -112.484 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.545 local terms energy: -83.208439 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -145.958521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.958521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.958521 (E_RNA) where: Base-Base interactions energy: -77.277 where: short stacking energy: -41.036 Base-Backbone interact. energy: -0.236 local terms energy: -68.445240 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -117.907364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.907364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.907364 (E_RNA) where: Base-Base interactions energy: -47.480 where: short stacking energy: -45.823 Base-Backbone interact. energy: -0.098 local terms energy: -70.329520 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -6.816 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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -106.160180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.160180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.160180 (E_RNA) where: Base-Base interactions energy: -45.500 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.377 local terms energy: -60.283138 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -103.844679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.844679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.844679 (E_RNA) where: Base-Base interactions energy: -42.094 where: short stacking energy: -40.598 Base-Backbone interact. energy: 0.130 local terms energy: -61.880468 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -10.313 flat angles P-C4'-P energy: -11.113 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -110.155898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.155898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.155898 (E_RNA) where: Base-Base interactions energy: -58.981 where: short stacking energy: -39.749 Base-Backbone interact. energy: -0.322 local terms energy: -50.852665 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -1.425 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -103.165614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.165614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.165614 (E_RNA) where: Base-Base interactions energy: -44.580 where: short stacking energy: -35.918 Base-Backbone interact. energy: -0.711 local terms energy: -57.874838 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -1.989 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -86.922882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.922882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.922882 (E_RNA) where: Base-Base interactions energy: -31.022 where: short stacking energy: -31.022 Base-Backbone interact. energy: -0.434 local terms energy: -55.466032 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -214.758352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.758352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.758352 (E_RNA) where: Base-Base interactions energy: -124.757 where: short stacking energy: -65.383 Base-Backbone interact. energy: -0.074 local terms energy: -89.927588 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -229.942906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.942906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.942906 (E_RNA) where: Base-Base interactions energy: -151.256 where: short stacking energy: -63.770 Base-Backbone interact. energy: -0.429 local terms energy: -78.257628 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -9.341 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: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -172.149865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.149865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.149865 (E_RNA) where: Base-Base interactions energy: -98.570 where: short stacking energy: -51.557 Base-Backbone interact. energy: -0.088 local terms energy: -73.492023 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -10.167 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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -159.163709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.163709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.163709 (E_RNA) where: Base-Base interactions energy: -91.784 where: short stacking energy: -36.058 Base-Backbone interact. energy: 0.241 local terms energy: -67.619801 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -116.874164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.874164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.874164 (E_RNA) where: Base-Base interactions energy: -49.971 where: short stacking energy: -35.749 Base-Backbone interact. energy: -0.437 local terms energy: -66.466203 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -109.288302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.288302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.288302 (E_RNA) where: Base-Base interactions energy: -40.813 where: short stacking energy: -39.899 Base-Backbone interact. energy: -0.036 local terms energy: -68.438859 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -98.873394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.873394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.873394 (E_RNA) where: Base-Base interactions energy: -40.110 where: short stacking energy: -34.473 Base-Backbone interact. energy: -0.563 local terms energy: -58.200393 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -5.833 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -96.265318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.265318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.265318 (E_RNA) where: Base-Base interactions energy: -36.327 where: short stacking energy: -24.321 Base-Backbone interact. energy: -0.513 local terms energy: -59.425749 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -4.677 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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -94.200047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.200047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.200047 (E_RNA) where: Base-Base interactions energy: -29.400 where: short stacking energy: -28.847 Base-Backbone interact. energy: -0.147 local terms energy: -64.652321 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -0.235 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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -84.638303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.638303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.638303 (E_RNA) where: Base-Base interactions energy: -26.392 where: short stacking energy: -9.452 Base-Backbone interact. energy: 0.242 local terms energy: -58.487996 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -2.666 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: 29 Temperature: 0.900000 Total energy: -204.622434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.622434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.622434 (E_RNA) where: Base-Base interactions energy: -125.493 where: short stacking energy: -61.426 Base-Backbone interact. energy: -0.965 local terms energy: -78.164657 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -207.608332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.608332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.608332 (E_RNA) where: Base-Base interactions energy: -126.622 where: short stacking energy: -61.893 Base-Backbone interact. energy: -0.554 local terms energy: -80.432363 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -198.876596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.876596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.876596 (E_RNA) where: Base-Base interactions energy: -120.337 where: short stacking energy: -66.120 Base-Backbone interact. energy: -0.001 local terms energy: -78.537935 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -18.702 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: 29 Temperature: 1.050000 Total energy: -157.544780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.544780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.544780 (E_RNA) where: Base-Base interactions energy: -98.356 where: short stacking energy: -39.458 Base-Backbone interact. energy: -0.162 local terms energy: -59.026621 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -111.624020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.624020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.624020 (E_RNA) where: Base-Base interactions energy: -44.621 where: short stacking energy: -30.456 Base-Backbone interact. energy: -0.126 local terms energy: -66.876366 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -119.127270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.127270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.127270 (E_RNA) where: Base-Base interactions energy: -62.900 where: short stacking energy: -34.591 Base-Backbone interact. energy: -0.127 local terms energy: -56.100068 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -5.529 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -109.124730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.124730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.124730 (E_RNA) where: Base-Base interactions energy: -44.227 where: short stacking energy: -42.393 Base-Backbone interact. energy: -0.109 local terms energy: -64.788725 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -9.405 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -84.093564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.093564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.093564 (E_RNA) where: Base-Base interactions energy: -29.728 where: short stacking energy: -29.728 Base-Backbone interact. energy: 0.272 local terms energy: -54.636874 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -2.125 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -89.969010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.969010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.969010 (E_RNA) where: Base-Base interactions energy: -33.713 where: short stacking energy: -13.991 Base-Backbone interact. energy: -0.742 local terms energy: -55.513615 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: 4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -97.380177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.380177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.380177 (E_RNA) where: Base-Base interactions energy: -40.919 where: short stacking energy: -30.480 Base-Backbone interact. energy: -0.638 local terms energy: -55.822581 where: bonds (distance) C4'-P energy: -9.313 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -6.142 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -225.395692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.395692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.395692 (E_RNA) where: Base-Base interactions energy: -146.031 where: short stacking energy: -60.467 Base-Backbone interact. energy: 0.994 local terms energy: -80.357977 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -203.191595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.191595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.191595 (E_RNA) where: Base-Base interactions energy: -126.205 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.093 local terms energy: -76.894235 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -12.487 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -190.689993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.689993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.689993 (E_RNA) where: Base-Base interactions energy: -116.642 where: short stacking energy: -62.781 Base-Backbone interact. energy: -0.082 local terms energy: -73.965825 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -2.896 tors. eta vs tors. theta energy: -18.210 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -155.369266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.369266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.369266 (E_RNA) where: Base-Base interactions energy: -94.317 where: short stacking energy: -39.886 Base-Backbone interact. energy: -0.382 local terms energy: -60.671029 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -115.371177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.371177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.371177 (E_RNA) where: Base-Base interactions energy: -55.922 where: short stacking energy: -40.445 Base-Backbone interact. energy: -0.735 local terms energy: -58.714672 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -5.172 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -111.600967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.600967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.600967 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.810 local terms energy: -64.568619 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -10.114 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: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -99.355025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.355025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.355025 (E_RNA) where: Base-Base interactions energy: -29.586 where: short stacking energy: -29.586 Base-Backbone interact. energy: 0.681 local terms energy: -70.449737 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -99.606049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.606049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.606049 (E_RNA) where: Base-Base interactions energy: -34.757 where: short stacking energy: -25.216 Base-Backbone interact. energy: -0.363 local terms energy: -64.487015 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -110.525588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.525588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.525588 (E_RNA) where: Base-Base interactions energy: -53.148 where: short stacking energy: -31.357 Base-Backbone interact. energy: -1.064 local terms energy: -56.312733 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -83.671371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.671371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.671371 (E_RNA) where: Base-Base interactions energy: -31.048 where: short stacking energy: -16.854 Base-Backbone interact. energy: -0.328 local terms energy: -52.296068 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: 4.857 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -215.918121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.918121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.918121 (E_RNA) where: Base-Base interactions energy: -132.896 where: short stacking energy: -65.711 Base-Backbone interact. energy: -0.299 local terms energy: -82.723044 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -202.790257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.790257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.790257 (E_RNA) where: Base-Base interactions energy: -120.040 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.001 local terms energy: -82.748433 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -20.050 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -201.390821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.390821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.390821 (E_RNA) where: Base-Base interactions energy: -131.574 where: short stacking energy: -63.155 Base-Backbone interact. energy: 2.101 local terms energy: -71.917646 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -157.264580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.264580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.264580 (E_RNA) where: Base-Base interactions energy: -100.408 where: short stacking energy: -50.500 Base-Backbone interact. energy: -0.352 local terms energy: -56.503819 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -104.940815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.940815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.940815 (E_RNA) where: Base-Base interactions energy: -41.487 where: short stacking energy: -38.330 Base-Backbone interact. energy: -0.300 local terms energy: -63.154255 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -8.668 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: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -120.651287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.651287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.651287 (E_RNA) where: Base-Base interactions energy: -51.536 where: short stacking energy: -46.882 Base-Backbone interact. energy: -0.106 local terms energy: -69.009445 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -93.317523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.317523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.317523 (E_RNA) where: Base-Base interactions energy: -35.447 where: short stacking energy: -34.130 Base-Backbone interact. energy: -1.489 local terms energy: -56.381314 where: bonds (distance) C4'-P energy: -7.197 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -90.334178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.334178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.334178 (E_RNA) where: Base-Base interactions energy: -34.240 where: short stacking energy: -27.939 Base-Backbone interact. energy: -0.103 local terms energy: -55.991549 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -88.669368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.669368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.669368 (E_RNA) where: Base-Base interactions energy: -28.595 where: short stacking energy: -17.640 Base-Backbone interact. energy: 0.013 local terms energy: -60.087228 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -76.179650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.179650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.179650 (E_RNA) where: Base-Base interactions energy: -24.655 where: short stacking energy: -19.400 Base-Backbone interact. energy: -0.241 local terms energy: -51.283657 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: 0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -217.277204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.277204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.277204 (E_RNA) where: Base-Base interactions energy: -141.989 where: short stacking energy: -72.182 Base-Backbone interact. energy: 0.889 local terms energy: -76.177406 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -206.612339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.612339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.612339 (E_RNA) where: Base-Base interactions energy: -114.905 where: short stacking energy: -66.872 Base-Backbone interact. energy: -0.018 local terms energy: -91.690227 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -18.797 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -202.496515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.496515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.496515 (E_RNA) where: Base-Base interactions energy: -120.589 where: short stacking energy: -59.617 Base-Backbone interact. energy: -0.401 local terms energy: -81.506131 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -170.428942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.428942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.428942 (E_RNA) where: Base-Base interactions energy: -95.571 where: short stacking energy: -52.346 Base-Backbone interact. energy: -2.363 local terms energy: -72.494554 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -132.297022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.297022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.297022 (E_RNA) where: Base-Base interactions energy: -61.547 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.225 local terms energy: -70.524181 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -108.854477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.854477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.854477 (E_RNA) where: Base-Base interactions energy: -30.443 where: short stacking energy: -30.331 Base-Backbone interact. energy: -0.028 local terms energy: -78.383264 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -96.144784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.144784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.144784 (E_RNA) where: Base-Base interactions energy: -35.197 where: short stacking energy: -34.483 Base-Backbone interact. energy: -0.139 local terms energy: -60.808629 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -94.828092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.828092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.828092 (E_RNA) where: Base-Base interactions energy: -33.428 where: short stacking energy: -28.681 Base-Backbone interact. energy: -0.234 local terms energy: -61.166816 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -83.270200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.270200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.270200 (E_RNA) where: Base-Base interactions energy: -32.479 where: short stacking energy: -25.771 Base-Backbone interact. energy: -0.084 local terms energy: -50.707871 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: 1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -78.931151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.931151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.931151 (E_RNA) where: Base-Base interactions energy: -21.672 where: short stacking energy: -21.672 Base-Backbone interact. energy: -0.121 local terms energy: -57.138697 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -5.990 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -5.762 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: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -228.373543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.373543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.373543 (E_RNA) where: Base-Base interactions energy: -147.561 where: short stacking energy: -67.230 Base-Backbone interact. energy: 0.867 local terms energy: -81.679354 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -202.385804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.385804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.385804 (E_RNA) where: Base-Base interactions energy: -126.612 where: short stacking energy: -52.702 Base-Backbone interact. energy: 0.334 local terms energy: -76.108497 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -12.090 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -186.657596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.657596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.657596 (E_RNA) where: Base-Base interactions energy: -111.626 where: short stacking energy: -59.923 Base-Backbone interact. energy: 1.365 local terms energy: -76.396546 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -156.601178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.601178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.601178 (E_RNA) where: Base-Base interactions energy: -86.989 where: short stacking energy: -42.671 Base-Backbone interact. energy: 0.072 local terms energy: -69.684876 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -154.384769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.384769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.384769 (E_RNA) where: Base-Base interactions energy: -77.384 where: short stacking energy: -39.876 Base-Backbone interact. energy: -1.087 local terms energy: -75.913476 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -105.767203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.767203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.767203 (E_RNA) where: Base-Base interactions energy: -42.939 where: short stacking energy: -33.159 Base-Backbone interact. energy: -1.154 local terms energy: -61.674492 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -5.842 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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -92.552212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.552212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.552212 (E_RNA) where: Base-Base interactions energy: -29.934 where: short stacking energy: -25.300 Base-Backbone interact. energy: -0.459 local terms energy: -62.159564 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -0.450 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -95.420941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.420941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.420941 (E_RNA) where: Base-Base interactions energy: -42.232 where: short stacking energy: -31.283 Base-Backbone interact. energy: -0.268 local terms energy: -52.920404 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -1.968 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: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -86.911363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.911363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.911363 (E_RNA) where: Base-Base interactions energy: -29.687 where: short stacking energy: -29.609 Base-Backbone interact. energy: -0.051 local terms energy: -57.173759 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -83.139709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.139709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.139709 (E_RNA) where: Base-Base interactions energy: -26.903 where: short stacking energy: -26.903 Base-Backbone interact. energy: -0.304 local terms energy: -55.932638 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -5.624 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: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -209.932460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.932460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.932460 (E_RNA) where: Base-Base interactions energy: -126.729 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.388 local terms energy: -82.816021 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -195.491613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.491613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.491613 (E_RNA) where: Base-Base interactions energy: -123.891 where: short stacking energy: -52.657 Base-Backbone interact. energy: 2.035 local terms energy: -73.635412 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -7.810 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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -206.384590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.384590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.384590 (E_RNA) where: Base-Base interactions energy: -126.017 where: short stacking energy: -61.683 Base-Backbone interact. energy: -0.121 local terms energy: -80.246884 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -19.229 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -168.435473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.435473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.435473 (E_RNA) where: Base-Base interactions energy: -95.103 where: short stacking energy: -56.619 Base-Backbone interact. energy: -0.032 local terms energy: -73.299903 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -9.132 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: 34 Temperature: 1.100000 Total energy: -116.658576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.658576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.658576 (E_RNA) where: Base-Base interactions energy: -51.871 where: short stacking energy: -34.056 Base-Backbone interact. energy: -0.089 local terms energy: -64.699014 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -4.819 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -155.182849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.182849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.182849 (E_RNA) where: Base-Base interactions energy: -87.830 where: short stacking energy: -46.240 Base-Backbone interact. energy: -0.551 local terms energy: -66.802110 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -9.198 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -101.723158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.723158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.723158 (E_RNA) where: Base-Base interactions energy: -31.630 where: short stacking energy: -25.309 Base-Backbone interact. energy: -0.544 local terms energy: -69.548543 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -5.164 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -88.969199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.969199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.969199 (E_RNA) where: Base-Base interactions energy: -31.470 where: short stacking energy: -31.470 Base-Backbone interact. energy: 1.457 local terms energy: -58.956927 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -87.946518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.946518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.946518 (E_RNA) where: Base-Base interactions energy: -32.135 where: short stacking energy: -28.406 Base-Backbone interact. energy: -0.072 local terms energy: -55.739417 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -94.766278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.766278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.766278 (E_RNA) where: Base-Base interactions energy: -41.449 where: short stacking energy: -20.482 Base-Backbone interact. energy: -0.403 local terms energy: -52.914502 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: 1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -218.090690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.090690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.090690 (E_RNA) where: Base-Base interactions energy: -140.293 where: short stacking energy: -56.972 Base-Backbone interact. energy: 0.432 local terms energy: -78.229684 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -218.445967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.445967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.445967 (E_RNA) where: Base-Base interactions energy: -133.362 where: short stacking energy: -65.702 Base-Backbone interact. energy: 0.087 local terms energy: -85.171422 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -22.032 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: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -199.221285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.221285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.221285 (E_RNA) where: Base-Base interactions energy: -123.188 where: short stacking energy: -45.907 Base-Backbone interact. energy: -0.398 local terms energy: -75.634740 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -169.501524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.501524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.501524 (E_RNA) where: Base-Base interactions energy: -97.650 where: short stacking energy: -56.888 Base-Backbone interact. energy: -0.104 local terms energy: -71.748108 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -116.625186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.625186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.625186 (E_RNA) where: Base-Base interactions energy: -49.469 where: short stacking energy: -41.156 Base-Backbone interact. energy: -0.106 local terms energy: -67.050648 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -96.001453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.001453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.001453 (E_RNA) where: Base-Base interactions energy: -41.429 where: short stacking energy: -25.333 Base-Backbone interact. energy: -0.039 local terms energy: -54.534025 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: 0.288 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -137.223031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.223031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.223031 (E_RNA) where: Base-Base interactions energy: -70.211 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.120 local terms energy: -66.891480 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -91.317884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.317884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.317884 (E_RNA) where: Base-Base interactions energy: -37.672 where: short stacking energy: -31.901 Base-Backbone interact. energy: -0.301 local terms energy: -53.345064 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -87.756660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.756660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.756660 (E_RNA) where: Base-Base interactions energy: -35.734 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.650 local terms energy: -51.372967 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -4.219 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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -83.417305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.417305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.417305 (E_RNA) where: Base-Base interactions energy: -29.524 where: short stacking energy: -24.042 Base-Backbone interact. energy: -0.071 local terms energy: -53.821885 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -225.320399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.320399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.320399 (E_RNA) where: Base-Base interactions energy: -140.071 where: short stacking energy: -60.518 Base-Backbone interact. energy: -0.494 local terms energy: -84.756049 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -206.304113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.304113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.304113 (E_RNA) where: Base-Base interactions energy: -123.041 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.576 local terms energy: -82.686844 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -20.070 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -196.640097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.640097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.640097 (E_RNA) where: Base-Base interactions energy: -120.705 where: short stacking energy: -52.479 Base-Backbone interact. energy: -0.214 local terms energy: -75.721092 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -173.356911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.356911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.356911 (E_RNA) where: Base-Base interactions energy: -96.743 where: short stacking energy: -61.566 Base-Backbone interact. energy: -0.151 local terms energy: -76.463442 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -103.608874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.608874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.608874 (E_RNA) where: Base-Base interactions energy: -47.590 where: short stacking energy: -38.731 Base-Backbone interact. energy: -0.303 local terms energy: -55.715860 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -3.257 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -98.097287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.097287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.097287 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -34.963 Base-Backbone interact. energy: 0.079 local terms energy: -59.700313 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -101.567135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.567135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.567135 (E_RNA) where: Base-Base interactions energy: -42.042 where: short stacking energy: -41.326 Base-Backbone interact. energy: 0.773 local terms energy: -60.298114 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -4.270 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: 36 Temperature: 1.250000 Total energy: -117.685253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.685253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.685253 (E_RNA) where: Base-Base interactions energy: -60.209 where: short stacking energy: -30.544 Base-Backbone interact. energy: -0.005 local terms energy: -57.470849 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: 0.637 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: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -95.715490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.715490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.715490 (E_RNA) where: Base-Base interactions energy: -36.498 where: short stacking energy: -31.205 Base-Backbone interact. energy: -0.349 local terms energy: -58.868866 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -90.074890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.074890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.074890 (E_RNA) where: Base-Base interactions energy: -27.837 where: short stacking energy: -27.307 Base-Backbone interact. energy: -0.693 local terms energy: -61.544633 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -231.890447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.890447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.890447 (E_RNA) where: Base-Base interactions energy: -156.312 where: short stacking energy: -66.676 Base-Backbone interact. energy: -0.402 local terms energy: -75.175879 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -207.803461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.803461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.803461 (E_RNA) where: Base-Base interactions energy: -129.311 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.020 local terms energy: -78.471851 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -17.969 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: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -210.928120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.928120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.928120 (E_RNA) where: Base-Base interactions energy: -134.624 where: short stacking energy: -64.832 Base-Backbone interact. energy: 0.153 local terms energy: -76.456728 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -1.349 tors. eta vs tors. theta energy: -18.842 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: 37 Temperature: 1.050000 Total energy: -146.600045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.600045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.600045 (E_RNA) where: Base-Base interactions energy: -81.959 where: short stacking energy: -46.062 Base-Backbone interact. energy: -0.184 local terms energy: -64.457421 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -118.117351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.117351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.117351 (E_RNA) where: Base-Base interactions energy: -47.230 where: short stacking energy: -28.204 Base-Backbone interact. energy: 0.466 local terms energy: -71.352760 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -113.183296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.183296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.183296 (E_RNA) where: Base-Base interactions energy: -55.970 where: short stacking energy: -27.363 Base-Backbone interact. energy: -0.936 local terms energy: -56.277377 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -118.183845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.183845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.183845 (E_RNA) where: Base-Base interactions energy: -48.141 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.100 local terms energy: -69.943341 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -117.444883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.444883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.444883 (E_RNA) where: Base-Base interactions energy: -69.605 where: short stacking energy: -36.475 Base-Backbone interact. energy: -0.354 local terms energy: -47.486032 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -6.427 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -8.687 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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -79.136157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.136157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.136157 (E_RNA) where: Base-Base interactions energy: -26.041 where: short stacking energy: -26.041 Base-Backbone interact. energy: -0.238 local terms energy: -52.857933 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -7.560 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -94.553119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.553119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.553119 (E_RNA) where: Base-Base interactions energy: -46.587 where: short stacking energy: -23.485 Base-Backbone interact. energy: -1.072 local terms energy: -46.894722 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -10.576 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -231.386086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.386086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.386086 (E_RNA) where: Base-Base interactions energy: -151.115 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.501 local terms energy: -79.769294 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -211.254470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.254470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.254470 (E_RNA) where: Base-Base interactions energy: -133.878 where: short stacking energy: -66.783 Base-Backbone interact. energy: -0.028 local terms energy: -77.348177 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -19.403 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -216.564799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.564799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.564799 (E_RNA) where: Base-Base interactions energy: -136.937 where: short stacking energy: -64.133 Base-Backbone interact. energy: -0.004 local terms energy: -79.624189 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -19.344 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -155.985657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.985657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.985657 (E_RNA) where: Base-Base interactions energy: -85.227 where: short stacking energy: -52.317 Base-Backbone interact. energy: 2.213 local terms energy: -72.971018 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -160.035852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.035852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.035852 (E_RNA) where: Base-Base interactions energy: -98.026 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.423 local terms energy: -61.586848 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -8.576 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: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -104.312481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.312481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.312481 (E_RNA) where: Base-Base interactions energy: -41.192 where: short stacking energy: -40.457 Base-Backbone interact. energy: -0.536 local terms energy: -62.584398 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -11.312 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -104.903629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.903629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.903629 (E_RNA) where: Base-Base interactions energy: -43.788 where: short stacking energy: -30.109 Base-Backbone interact. energy: -0.638 local terms energy: -60.477958 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -4.356 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -99.966147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.966147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.966147 (E_RNA) where: Base-Base interactions energy: -35.183 where: short stacking energy: -29.806 Base-Backbone interact. energy: -0.097 local terms energy: -64.686694 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -7.668 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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -82.332726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.332726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.332726 (E_RNA) where: Base-Base interactions energy: -28.154 where: short stacking energy: -19.480 Base-Backbone interact. energy: -0.281 local terms energy: -53.897972 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -11.601 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: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -81.228118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.228118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.228118 (E_RNA) where: Base-Base interactions energy: -29.510 where: short stacking energy: -27.844 Base-Backbone interact. energy: -0.266 local terms energy: -51.452277 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -224.806283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.806283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.806283 (E_RNA) where: Base-Base interactions energy: -146.921 where: short stacking energy: -55.248 Base-Backbone interact. energy: -0.401 local terms energy: -77.484333 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -14.723 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -224.072419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.072419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.072419 (E_RNA) where: Base-Base interactions energy: -140.280 where: short stacking energy: -58.467 Base-Backbone interact. energy: -0.604 local terms energy: -83.187837 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -14.288 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -203.675268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.675268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.675268 (E_RNA) where: Base-Base interactions energy: -127.591 where: short stacking energy: -50.993 Base-Backbone interact. energy: -0.051 local terms energy: -76.033962 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -190.760480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.760480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.760480 (E_RNA) where: Base-Base interactions energy: -115.092 where: short stacking energy: -55.391 Base-Backbone interact. energy: -0.196 local terms energy: -75.472595 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -13.407 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: 39 Temperature: 1.100000 Total energy: -123.620478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.620478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.620478 (E_RNA) where: Base-Base interactions energy: -60.273 where: short stacking energy: -41.017 Base-Backbone interact. energy: -0.160 local terms energy: -63.187542 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -6.437 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: 39 Temperature: 1.150000 Total energy: -113.697092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.697092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.697092 (E_RNA) where: Base-Base interactions energy: -60.550 where: short stacking energy: -21.400 Base-Backbone interact. energy: -0.350 local terms energy: -52.797605 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -6.344 flat angles P-C4'-P energy: -9.524 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -106.914503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.914503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.914503 (E_RNA) where: Base-Base interactions energy: -48.516 where: short stacking energy: -32.045 Base-Backbone interact. energy: -0.328 local terms energy: -58.070271 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -0.704 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -107.587084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.587084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.587084 (E_RNA) where: Base-Base interactions energy: -37.554 where: short stacking energy: -27.031 Base-Backbone interact. energy: -0.210 local terms energy: -69.823130 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -89.415667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.415667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.415667 (E_RNA) where: Base-Base interactions energy: -34.278 where: short stacking energy: -26.595 Base-Backbone interact. energy: -0.177 local terms energy: -54.960733 where: bonds (distance) C4'-P energy: -8.479 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -10.570 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -82.449745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.449745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.449745 (E_RNA) where: Base-Base interactions energy: -35.467 where: short stacking energy: -15.320 Base-Backbone interact. energy: -0.318 local terms energy: -46.664669 where: bonds (distance) C4'-P energy: -10.225 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -2.984 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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -232.091525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.091525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.091525 (E_RNA) where: Base-Base interactions energy: -146.795 where: short stacking energy: -65.979 Base-Backbone interact. energy: -0.160 local terms energy: -85.136381 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -18.102 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: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -235.234517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.234517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.234517 (E_RNA) where: Base-Base interactions energy: -159.372 where: short stacking energy: -55.624 Base-Backbone interact. energy: 0.483 local terms energy: -76.345805 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -202.260870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.260870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.260870 (E_RNA) where: Base-Base interactions energy: -127.146 where: short stacking energy: -45.942 Base-Backbone interact. energy: -0.239 local terms energy: -74.876169 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -192.042731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.042731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.042731 (E_RNA) where: Base-Base interactions energy: -116.973 where: short stacking energy: -60.547 Base-Backbone interact. energy: -0.386 local terms energy: -74.683773 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -108.510115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.510115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.510115 (E_RNA) where: Base-Base interactions energy: -42.501 where: short stacking energy: -41.764 Base-Backbone interact. energy: -0.036 local terms energy: -65.973228 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -104.242332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.242332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.242332 (E_RNA) where: Base-Base interactions energy: -39.775 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.235 local terms energy: -64.231759 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: 0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -100.088796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.088796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.088796 (E_RNA) where: Base-Base interactions energy: -43.513 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.008 local terms energy: -56.567997 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -7.477 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -91.490739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.490739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.490739 (E_RNA) where: Base-Base interactions energy: -22.930 where: short stacking energy: -17.270 Base-Backbone interact. energy: -0.503 local terms energy: -68.057780 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -87.184368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.184368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.184368 (E_RNA) where: Base-Base interactions energy: -36.648 where: short stacking energy: -19.595 Base-Backbone interact. energy: -0.144 local terms energy: -50.391918 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: 4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -97.397077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.397077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.397077 (E_RNA) where: Base-Base interactions energy: -49.528 where: short stacking energy: -18.163 Base-Backbone interact. energy: -0.077 local terms energy: -47.792610 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: 5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -223.442569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.442569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.442569 (E_RNA) where: Base-Base interactions energy: -141.951 where: short stacking energy: -67.231 Base-Backbone interact. energy: -0.011 local terms energy: -81.480196 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -16.483 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -230.954160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.954160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.954160 (E_RNA) where: Base-Base interactions energy: -158.168 where: short stacking energy: -67.831 Base-Backbone interact. energy: -0.199 local terms energy: -72.586538 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -194.103845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.103845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.103845 (E_RNA) where: Base-Base interactions energy: -119.590 where: short stacking energy: -60.784 Base-Backbone interact. energy: -0.126 local terms energy: -74.388036 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -20.562 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: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -184.585055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.585055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.585055 (E_RNA) where: Base-Base interactions energy: -114.155 where: short stacking energy: -46.338 Base-Backbone interact. energy: -0.171 local terms energy: -70.258456 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -123.225480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.225480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.225480 (E_RNA) where: Base-Base interactions energy: -53.968 where: short stacking energy: -43.975 Base-Backbone interact. energy: -0.141 local terms energy: -69.115862 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -109.560415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.560415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.560415 (E_RNA) where: Base-Base interactions energy: -48.835 where: short stacking energy: -38.447 Base-Backbone interact. energy: 0.057 local terms energy: -60.782266 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -9.414 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -94.959035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.959035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.959035 (E_RNA) where: Base-Base interactions energy: -33.813 where: short stacking energy: -33.238 Base-Backbone interact. energy: -1.044 local terms energy: -60.101688 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -96.304006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.304006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.304006 (E_RNA) where: Base-Base interactions energy: -36.357 where: short stacking energy: -31.689 Base-Backbone interact. energy: -0.154 local terms energy: -59.793375 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -7.914 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -88.644722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.644722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.644722 (E_RNA) where: Base-Base interactions energy: -27.194 where: short stacking energy: -25.837 Base-Backbone interact. energy: -0.055 local terms energy: -61.395940 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -84.390436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.390436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.390436 (E_RNA) where: Base-Base interactions energy: -31.434 where: short stacking energy: -28.638 Base-Backbone interact. energy: -0.089 local terms energy: -52.867642 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -227.800661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.800661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.800661 (E_RNA) where: Base-Base interactions energy: -144.533 where: short stacking energy: -55.971 Base-Backbone interact. energy: -0.443 local terms energy: -82.824983 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -214.815223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.815223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.815223 (E_RNA) where: Base-Base interactions energy: -146.570 where: short stacking energy: -59.825 Base-Backbone interact. energy: -0.214 local terms energy: -68.031135 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -9.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -201.649013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.649013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.649013 (E_RNA) where: Base-Base interactions energy: -127.425 where: short stacking energy: -64.735 Base-Backbone interact. energy: -0.002 local terms energy: -74.221369 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -189.478363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.478363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.478363 (E_RNA) where: Base-Base interactions energy: -116.601 where: short stacking energy: -47.152 Base-Backbone interact. energy: -0.244 local terms energy: -72.632654 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -16.669 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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -109.714097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.714097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.714097 (E_RNA) where: Base-Base interactions energy: -42.129 where: short stacking energy: -36.848 Base-Backbone interact. energy: -0.316 local terms energy: -67.268771 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -107.367483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.367483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.367483 (E_RNA) where: Base-Base interactions energy: -38.397 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.136 local terms energy: -68.834024 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -12.509 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: 42 Temperature: 1.200000 Total energy: -99.091780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.091780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.091780 (E_RNA) where: Base-Base interactions energy: -33.723 where: short stacking energy: -25.097 Base-Backbone interact. energy: -0.157 local terms energy: -65.212004 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -89.506593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.506593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.506593 (E_RNA) where: Base-Base interactions energy: -35.443 where: short stacking energy: -28.761 Base-Backbone interact. energy: -0.574 local terms energy: -53.488891 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -87.835636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.835636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.835636 (E_RNA) where: Base-Base interactions energy: -32.651 where: short stacking energy: -17.465 Base-Backbone interact. energy: -0.355 local terms energy: -54.829036 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -78.499168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.499168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.499168 (E_RNA) where: Base-Base interactions energy: -32.097 where: short stacking energy: -26.277 Base-Backbone interact. energy: -0.337 local terms energy: -46.064992 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -242.290848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.290848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.290848 (E_RNA) where: Base-Base interactions energy: -163.343 where: short stacking energy: -60.951 Base-Backbone interact. energy: -0.656 local terms energy: -78.292452 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -13.061 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: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -207.461269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.461269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.461269 (E_RNA) where: Base-Base interactions energy: -133.918 where: short stacking energy: -59.637 Base-Backbone interact. energy: -0.081 local terms energy: -73.462210 where: bonds (distance) C4'-P energy: -9.935 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -15.822 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -217.363345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.363345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.363345 (E_RNA) where: Base-Base interactions energy: -142.626 where: short stacking energy: -52.967 Base-Backbone interact. energy: -0.150 local terms energy: -74.586785 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -13.750 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: 43 Temperature: 1.050000 Total energy: -191.838006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.838006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.838006 (E_RNA) where: Base-Base interactions energy: -110.531 where: short stacking energy: -55.228 Base-Backbone interact. energy: -0.063 local terms energy: -81.243810 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -108.636180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.636180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.636180 (E_RNA) where: Base-Base interactions energy: -49.607 where: short stacking energy: -35.630 Base-Backbone interact. energy: -0.397 local terms energy: -58.632164 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -12.380 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -125.595075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.595075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.595075 (E_RNA) where: Base-Base interactions energy: -64.175 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.226 local terms energy: -61.194145 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -103.095610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.095610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.095610 (E_RNA) where: Base-Base interactions energy: -44.481 where: short stacking energy: -30.966 Base-Backbone interact. energy: -0.169 local terms energy: -58.445021 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -0.865 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -90.338081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.338081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.338081 (E_RNA) where: Base-Base interactions energy: -30.520 where: short stacking energy: -27.375 Base-Backbone interact. energy: -0.428 local terms energy: -59.390268 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -85.991230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.991230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.991230 (E_RNA) where: Base-Base interactions energy: -43.480 where: short stacking energy: -18.384 Base-Backbone interact. energy: 0.739 local terms energy: -43.249761 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: 5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -91.981227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.981227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.981227 (E_RNA) where: Base-Base interactions energy: -39.699 where: short stacking energy: -17.939 Base-Backbone interact. energy: 0.871 local terms energy: -53.153353 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -243.399271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.399271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.399271 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -68.685 Base-Backbone interact. energy: 1.580 local terms energy: -89.002051 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -212.371502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.371502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.371502 (E_RNA) where: Base-Base interactions energy: -124.460 where: short stacking energy: -65.407 Base-Backbone interact. energy: -0.051 local terms energy: -87.860445 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -205.191059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.191059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.191059 (E_RNA) where: Base-Base interactions energy: -132.043 where: short stacking energy: -48.706 Base-Backbone interact. energy: 0.417 local terms energy: -73.565347 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -160.877120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.877120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.877120 (E_RNA) where: Base-Base interactions energy: -97.937 where: short stacking energy: -47.246 Base-Backbone interact. energy: -0.243 local terms energy: -62.697220 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -109.382635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.382635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.382635 (E_RNA) where: Base-Base interactions energy: -43.023 where: short stacking energy: -29.424 Base-Backbone interact. energy: -0.545 local terms energy: -65.815074 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: 0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -99.681457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.681457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.681457 (E_RNA) where: Base-Base interactions energy: -40.922 where: short stacking energy: -40.457 Base-Backbone interact. energy: -0.124 local terms energy: -58.635853 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -100.522549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.522549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.522549 (E_RNA) where: Base-Base interactions energy: -39.578 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.187 local terms energy: -60.757031 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: 0.113 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: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -99.711890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.711890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.711890 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -34.605 Base-Backbone interact. energy: -0.277 local terms energy: -63.967388 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -6.666 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: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -91.917164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.917164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.917164 (E_RNA) where: Base-Base interactions energy: -25.752 where: short stacking energy: -24.639 Base-Backbone interact. energy: -1.954 local terms energy: -64.210596 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -89.295036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.295036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.295036 (E_RNA) where: Base-Base interactions energy: -32.883 where: short stacking energy: -25.176 Base-Backbone interact. energy: -0.131 local terms energy: -56.281200 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -8.065 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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -241.057292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.057292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.057292 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.599 local terms energy: -79.111884 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -212.448533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.448533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.448533 (E_RNA) where: Base-Base interactions energy: -139.067 where: short stacking energy: -60.940 Base-Backbone interact. energy: -0.086 local terms energy: -73.294841 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -208.350824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.350824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.350824 (E_RNA) where: Base-Base interactions energy: -127.072 where: short stacking energy: -57.995 Base-Backbone interact. energy: -0.004 local terms energy: -81.275251 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -18.782 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -135.712136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.712136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.712136 (E_RNA) where: Base-Base interactions energy: -65.324 where: short stacking energy: -49.684 Base-Backbone interact. energy: -0.113 local terms energy: -70.274456 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -13.742 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -168.257159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.257159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.257159 (E_RNA) where: Base-Base interactions energy: -101.351 where: short stacking energy: -51.520 Base-Backbone interact. energy: -0.208 local terms energy: -66.698811 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -14.095 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: 45 Temperature: 1.150000 Total energy: -113.715159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.715159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.715159 (E_RNA) where: Base-Base interactions energy: -44.653 where: short stacking energy: -29.115 Base-Backbone interact. energy: -0.347 local terms energy: -68.714352 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -105.826191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.826191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.826191 (E_RNA) where: Base-Base interactions energy: -36.537 where: short stacking energy: -20.734 Base-Backbone interact. energy: -0.227 local terms energy: -69.061862 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -3.387 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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -93.523661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.523661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.523661 (E_RNA) where: Base-Base interactions energy: -22.763 where: short stacking energy: -20.865 Base-Backbone interact. energy: 1.033 local terms energy: -71.792933 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -86.861845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.861845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.861845 (E_RNA) where: Base-Base interactions energy: -27.756 where: short stacking energy: -27.756 Base-Backbone interact. energy: 0.776 local terms energy: -59.882076 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -78.052203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.052203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.052203 (E_RNA) where: Base-Base interactions energy: -25.782 where: short stacking energy: -20.538 Base-Backbone interact. energy: -0.886 local terms energy: -51.384403 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: 1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -232.289099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.289099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.289099 (E_RNA) where: Base-Base interactions energy: -161.476 where: short stacking energy: -51.267 Base-Backbone interact. energy: -1.119 local terms energy: -69.694292 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -196.145686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.145686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.145686 (E_RNA) where: Base-Base interactions energy: -115.621 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.888 local terms energy: -79.637174 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -13.577 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -197.353497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.353497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.353497 (E_RNA) where: Base-Base interactions energy: -125.079 where: short stacking energy: -52.672 Base-Backbone interact. energy: 0.230 local terms energy: -72.504950 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -13.820 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: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -122.503398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.503398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.503398 (E_RNA) where: Base-Base interactions energy: -51.305 where: short stacking energy: -49.477 Base-Backbone interact. energy: -0.225 local terms energy: -70.973790 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -177.991161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.991161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.991161 (E_RNA) where: Base-Base interactions energy: -101.705 where: short stacking energy: -43.220 Base-Backbone interact. energy: -0.189 local terms energy: -76.097334 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -100.814134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.814134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.814134 (E_RNA) where: Base-Base interactions energy: -43.993 where: short stacking energy: -22.120 Base-Backbone interact. energy: 0.108 local terms energy: -56.928505 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: 2.794 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -100.158151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.158151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.158151 (E_RNA) where: Base-Base interactions energy: -45.099 where: short stacking energy: -38.278 Base-Backbone interact. energy: -0.156 local terms energy: -54.903512 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -3.179 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -94.623663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.623663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.623663 (E_RNA) where: Base-Base interactions energy: -38.392 where: short stacking energy: -33.259 Base-Backbone interact. energy: -0.431 local terms energy: -55.801302 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -83.584065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.584065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.584065 (E_RNA) where: Base-Base interactions energy: -21.102 where: short stacking energy: -21.102 Base-Backbone interact. energy: -0.238 local terms energy: -62.243793 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -88.275851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.275851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.275851 (E_RNA) where: Base-Base interactions energy: -26.608 where: short stacking energy: -26.608 Base-Backbone interact. energy: -0.046 local terms energy: -61.621739 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -5.451 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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -236.070497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.070497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.070497 (E_RNA) where: Base-Base interactions energy: -155.745 where: short stacking energy: -58.348 Base-Backbone interact. energy: -1.333 local terms energy: -78.991827 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -224.389681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.389681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.389681 (E_RNA) where: Base-Base interactions energy: -145.426 where: short stacking energy: -62.175 Base-Backbone interact. energy: -0.759 local terms energy: -78.205043 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -13.668 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: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -191.343892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.343892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.343892 (E_RNA) where: Base-Base interactions energy: -114.941 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.191 local terms energy: -76.211341 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -13.939 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -182.774549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.774549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.774549 (E_RNA) where: Base-Base interactions energy: -109.706 where: short stacking energy: -49.809 Base-Backbone interact. energy: -0.440 local terms energy: -72.628791 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -124.269385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.269385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.269385 (E_RNA) where: Base-Base interactions energy: -53.983 where: short stacking energy: -37.712 Base-Backbone interact. energy: -0.584 local terms energy: -69.702783 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -6.549 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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -110.421121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.421121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.421121 (E_RNA) where: Base-Base interactions energy: -40.672 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.122 local terms energy: -69.626744 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -107.049142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.049142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.049142 (E_RNA) where: Base-Base interactions energy: -36.331 where: short stacking energy: -31.569 Base-Backbone interact. energy: -0.095 local terms energy: -70.623279 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -3.859 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: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -98.822358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.822358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.822358 (E_RNA) where: Base-Base interactions energy: -32.443 where: short stacking energy: -28.713 Base-Backbone interact. energy: -0.095 local terms energy: -66.284521 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -103.283861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.283861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.283861 (E_RNA) where: Base-Base interactions energy: -52.444 where: short stacking energy: -46.838 Base-Backbone interact. energy: -0.081 local terms energy: -50.759490 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -8.484 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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -83.083242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.083242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.083242 (E_RNA) where: Base-Base interactions energy: -25.611 where: short stacking energy: -22.619 Base-Backbone interact. energy: -0.403 local terms energy: -57.069426 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -231.987672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.987672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.987672 (E_RNA) where: Base-Base interactions energy: -148.557 where: short stacking energy: -57.200 Base-Backbone interact. energy: -0.017 local terms energy: -83.413536 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -230.290352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.290352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.290352 (E_RNA) where: Base-Base interactions energy: -152.138 where: short stacking energy: -68.647 Base-Backbone interact. energy: 1.734 local terms energy: -79.886624 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -14.218 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: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -192.657290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.657290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.657290 (E_RNA) where: Base-Base interactions energy: -113.000 where: short stacking energy: -57.400 Base-Backbone interact. energy: -0.149 local terms energy: -79.508242 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -189.472117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.472117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.472117 (E_RNA) where: Base-Base interactions energy: -110.174 where: short stacking energy: -62.263 Base-Backbone interact. energy: -0.101 local terms energy: -79.197018 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -18.250 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: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -110.880499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.880499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.880499 (E_RNA) where: Base-Base interactions energy: -46.824 where: short stacking energy: -32.547 Base-Backbone interact. energy: -0.496 local terms energy: -63.559668 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -125.842039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.842039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.842039 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -34.934 Base-Backbone interact. energy: -0.068 local terms energy: -66.227117 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -95.538058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.538058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.538058 (E_RNA) where: Base-Base interactions energy: -32.685 where: short stacking energy: -17.008 Base-Backbone interact. energy: -0.367 local terms energy: -62.486839 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -85.942887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.942887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.942887 (E_RNA) where: Base-Base interactions energy: -34.929 where: short stacking energy: -26.208 Base-Backbone interact. energy: -0.141 local terms energy: -50.872485 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -4.378 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -93.345853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.345853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.345853 (E_RNA) where: Base-Base interactions energy: -38.865 where: short stacking energy: -33.973 Base-Backbone interact. energy: 0.535 local terms energy: -55.015964 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -4.226 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -79.404539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.404539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.404539 (E_RNA) where: Base-Base interactions energy: -30.576 where: short stacking energy: -24.440 Base-Backbone interact. energy: 0.161 local terms energy: -48.989534 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: 0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -214.543624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.543624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.543624 (E_RNA) where: Base-Base interactions energy: -135.805 where: short stacking energy: -56.939 Base-Backbone interact. energy: -0.067 local terms energy: -78.671644 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -12.980 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -227.839007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.839007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.839007 (E_RNA) where: Base-Base interactions energy: -151.975 where: short stacking energy: -58.807 Base-Backbone interact. energy: -0.809 local terms energy: -75.055552 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -202.181009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.181009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.181009 (E_RNA) where: Base-Base interactions energy: -129.438 where: short stacking energy: -62.486 Base-Backbone interact. energy: 0.288 local terms energy: -73.031824 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -5.651 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: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -181.117856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.117856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.117856 (E_RNA) where: Base-Base interactions energy: -113.287 where: short stacking energy: -56.782 Base-Backbone interact. energy: -0.361 local terms energy: -67.470444 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -121.994102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.994102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.994102 (E_RNA) where: Base-Base interactions energy: -53.232 where: short stacking energy: -49.260 Base-Backbone interact. energy: 0.525 local terms energy: -69.287910 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -9.182 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -101.036979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.036979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.036979 (E_RNA) where: Base-Base interactions energy: -42.785 where: short stacking energy: -35.729 Base-Backbone interact. energy: 0.529 local terms energy: -58.780566 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -111.660026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.660026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.660026 (E_RNA) where: Base-Base interactions energy: -57.077 where: short stacking energy: -31.846 Base-Backbone interact. energy: -0.138 local terms energy: -54.444547 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -14.375 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: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -99.217790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.217790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.217790 (E_RNA) where: Base-Base interactions energy: -36.126 where: short stacking energy: -35.923 Base-Backbone interact. energy: -0.165 local terms energy: -62.926604 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -79.499724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.499724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.499724 (E_RNA) where: Base-Base interactions energy: -30.276 where: short stacking energy: -26.102 Base-Backbone interact. energy: 0.808 local terms energy: -50.031724 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -6.653 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -89.104205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.104205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.104205 (E_RNA) where: Base-Base interactions energy: -25.706 where: short stacking energy: -24.437 Base-Backbone interact. energy: -0.187 local terms energy: -63.211620 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -238.680935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.680935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.680935 (E_RNA) where: Base-Base interactions energy: -154.032 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.070 local terms energy: -84.578923 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -222.792516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.792516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.792516 (E_RNA) where: Base-Base interactions energy: -139.146 where: short stacking energy: -66.604 Base-Backbone interact. energy: -0.063 local terms energy: -83.582704 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -166.993644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.993644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.993644 (E_RNA) where: Base-Base interactions energy: -95.385 where: short stacking energy: -46.715 Base-Backbone interact. energy: 1.150 local terms energy: -72.758817 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -197.660340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.660340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.660340 (E_RNA) where: Base-Base interactions energy: -118.970 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.612 local terms energy: -78.078116 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -21.159 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -107.381482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.381482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.381482 (E_RNA) where: Base-Base interactions energy: -40.673 where: short stacking energy: -36.476 Base-Backbone interact. energy: 0.448 local terms energy: -67.156856 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -3.692 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -100.082045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.082045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.082045 (E_RNA) where: Base-Base interactions energy: -37.026 where: short stacking energy: -23.790 Base-Backbone interact. energy: -0.126 local terms energy: -62.929759 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -10.300 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: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -132.332555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.332555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.332555 (E_RNA) where: Base-Base interactions energy: -69.040 where: short stacking energy: -39.428 Base-Backbone interact. energy: -0.758 local terms energy: -62.534918 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -94.369100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.369100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.369100 (E_RNA) where: Base-Base interactions energy: -28.943 where: short stacking energy: -25.209 Base-Backbone interact. energy: -0.183 local terms energy: -65.244040 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -99.763277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.763277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.763277 (E_RNA) where: Base-Base interactions energy: -38.837 where: short stacking energy: -34.545 Base-Backbone interact. energy: -0.224 local terms energy: -60.701980 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -90.064996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.064996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.064996 (E_RNA) where: Base-Base interactions energy: -35.895 where: short stacking energy: -35.210 Base-Backbone interact. energy: 1.677 local terms energy: -55.846296 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -2.547 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: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -247.232320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.232320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.232320 (E_RNA) where: Base-Base interactions energy: -171.989 where: short stacking energy: -61.736 Base-Backbone interact. energy: -0.448 local terms energy: -74.794727 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -223.332758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.332758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.332758 (E_RNA) where: Base-Base interactions energy: -138.809 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.204 local terms energy: -84.318812 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -21.209 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -192.251298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.251298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.251298 (E_RNA) where: Base-Base interactions energy: -115.179 where: short stacking energy: -54.598 Base-Backbone interact. energy: -0.038 local terms energy: -77.034739 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.388 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: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -179.120706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.120706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.120706 (E_RNA) where: Base-Base interactions energy: -105.624 where: short stacking energy: -51.199 Base-Backbone interact. energy: -2.056 local terms energy: -71.441479 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -11.571 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: 51 Temperature: 1.100000 Total energy: -113.717235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.717235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.717235 (E_RNA) where: Base-Base interactions energy: -46.990 where: short stacking energy: -37.984 Base-Backbone interact. energy: -0.043 local terms energy: -66.684651 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -10.767 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: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -142.692476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.692476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.692476 (E_RNA) where: Base-Base interactions energy: -79.715 where: short stacking energy: -35.601 Base-Backbone interact. energy: -0.166 local terms energy: -62.811668 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -1.826 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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -121.241590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.241590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.241590 (E_RNA) where: Base-Base interactions energy: -65.392 where: short stacking energy: -29.579 Base-Backbone interact. energy: -0.248 local terms energy: -55.601794 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -2.814 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: 51 Temperature: 1.250000 Total energy: -110.516575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.516575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.516575 (E_RNA) where: Base-Base interactions energy: -53.881 where: short stacking energy: -22.497 Base-Backbone interact. energy: -0.528 local terms energy: -56.107915 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: 2.388 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: 51 Temperature: 1.300000 Total energy: -91.349986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.349986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.349986 (E_RNA) where: Base-Base interactions energy: -40.374 where: short stacking energy: -25.739 Base-Backbone interact. energy: -0.278 local terms energy: -50.698884 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -86.544418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.544418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.544418 (E_RNA) where: Base-Base interactions energy: -33.609 where: short stacking energy: -33.587 Base-Backbone interact. energy: -0.184 local terms energy: -52.751257 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -3.094 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: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -228.812478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.812478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.812478 (E_RNA) where: Base-Base interactions energy: -149.076 where: short stacking energy: -68.643 Base-Backbone interact. energy: -0.248 local terms energy: -79.488339 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -237.158567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.158567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.158567 (E_RNA) where: Base-Base interactions energy: -154.427 where: short stacking energy: -59.785 Base-Backbone interact. energy: -0.253 local terms energy: -82.477781 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -196.820136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.820136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.820136 (E_RNA) where: Base-Base interactions energy: -115.832 where: short stacking energy: -50.981 Base-Backbone interact. energy: 0.149 local terms energy: -81.138078 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -14.323 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: 52 Temperature: 1.050000 Total energy: -191.746079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.746079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.746079 (E_RNA) where: Base-Base interactions energy: -115.518 where: short stacking energy: -46.468 Base-Backbone interact. energy: 0.051 local terms energy: -76.279557 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -139.645965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.645965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.645965 (E_RNA) where: Base-Base interactions energy: -65.433 where: short stacking energy: -37.914 Base-Backbone interact. energy: -0.386 local terms energy: -73.827002 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -9.517 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: 52 Temperature: 1.150000 Total energy: -105.526618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.526618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.526618 (E_RNA) where: Base-Base interactions energy: -42.231 where: short stacking energy: -30.089 Base-Backbone interact. energy: -0.241 local terms energy: -63.054505 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: 0.133 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -100.886092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.886092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.886092 (E_RNA) where: Base-Base interactions energy: -47.272 where: short stacking energy: -15.930 Base-Backbone interact. energy: -0.644 local terms energy: -52.969985 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: 4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -97.181556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.181556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.181556 (E_RNA) where: Base-Base interactions energy: -34.075 where: short stacking energy: -33.614 Base-Backbone interact. energy: 0.821 local terms energy: -63.927995 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -91.237957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.237957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.237957 (E_RNA) where: Base-Base interactions energy: -31.529 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.086 local terms energy: -59.623524 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -73.376093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.376093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.376093 (E_RNA) where: Base-Base interactions energy: -24.850 where: short stacking energy: -18.573 Base-Backbone interact. energy: 1.022 local terms energy: -49.548887 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: 2.671 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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -224.164130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.164130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.164130 (E_RNA) where: Base-Base interactions energy: -141.403 where: short stacking energy: -62.470 Base-Backbone interact. energy: -0.018 local terms energy: -82.743977 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -16.635 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -221.887049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.887049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.887049 (E_RNA) where: Base-Base interactions energy: -144.245 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.045 local terms energy: -77.596862 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -198.752788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.752788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.752788 (E_RNA) where: Base-Base interactions energy: -124.116 where: short stacking energy: -53.549 Base-Backbone interact. energy: 0.550 local terms energy: -75.187097 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -9.532 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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -205.862943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.862943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.862943 (E_RNA) where: Base-Base interactions energy: -125.186 where: short stacking energy: -60.660 Base-Backbone interact. energy: -0.859 local terms energy: -79.818678 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -18.635 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: 53 Temperature: 1.100000 Total energy: -126.630509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.630509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.630509 (E_RNA) where: Base-Base interactions energy: -56.463 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.113 local terms energy: -70.053746 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -10.388 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -108.136595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.136595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.136595 (E_RNA) where: Base-Base interactions energy: -51.539 where: short stacking energy: -32.047 Base-Backbone interact. energy: -0.378 local terms energy: -56.218967 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -119.458919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.458919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.458919 (E_RNA) where: Base-Base interactions energy: -60.776 where: short stacking energy: -41.792 Base-Backbone interact. energy: -0.225 local terms energy: -58.457607 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -96.469855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.469855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.469855 (E_RNA) where: Base-Base interactions energy: -35.667 where: short stacking energy: -30.262 Base-Backbone interact. energy: 0.301 local terms energy: -61.104396 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -90.752452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.752452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.752452 (E_RNA) where: Base-Base interactions energy: -38.289 where: short stacking energy: -23.949 Base-Backbone interact. energy: -0.173 local terms energy: -52.290564 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -85.100821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.100821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.100821 (E_RNA) where: Base-Base interactions energy: -29.399 where: short stacking energy: -26.061 Base-Backbone interact. energy: -0.009 local terms energy: -55.692920 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -228.600133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.600133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.600133 (E_RNA) where: Base-Base interactions energy: -151.039 where: short stacking energy: -63.007 Base-Backbone interact. energy: 0.859 local terms energy: -78.420352 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -220.437476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.437476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.437476 (E_RNA) where: Base-Base interactions energy: -134.171 where: short stacking energy: -59.030 Base-Backbone interact. energy: -0.055 local terms energy: -86.211515 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -226.797134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.797134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.797134 (E_RNA) where: Base-Base interactions energy: -157.231 where: short stacking energy: -53.931 Base-Backbone interact. energy: -0.242 local terms energy: -69.324205 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -183.930625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.930625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.930625 (E_RNA) where: Base-Base interactions energy: -112.709 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.289 local terms energy: -70.932358 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -10.325 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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -117.576325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.576325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.576325 (E_RNA) where: Base-Base interactions energy: -52.199 where: short stacking energy: -35.379 Base-Backbone interact. energy: -0.150 local terms energy: -65.227085 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -5.669 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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -122.591967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.591967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.591967 (E_RNA) where: Base-Base interactions energy: -54.796 where: short stacking energy: -35.273 Base-Backbone interact. energy: -0.161 local terms energy: -67.635111 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -112.195527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.195527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.195527 (E_RNA) where: Base-Base interactions energy: -44.587 where: short stacking energy: -44.587 Base-Backbone interact. energy: -0.004 local terms energy: -67.604838 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -109.591703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.591703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.591703 (E_RNA) where: Base-Base interactions energy: -52.184 where: short stacking energy: -36.152 Base-Backbone interact. energy: -0.766 local terms energy: -56.641965 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -82.911326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.911326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.911326 (E_RNA) where: Base-Base interactions energy: -26.521 where: short stacking energy: -25.813 Base-Backbone interact. energy: -0.154 local terms energy: -56.236024 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -78.098833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.098833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.098833 (E_RNA) where: Base-Base interactions energy: -25.816 where: short stacking energy: -20.803 Base-Backbone interact. energy: -0.690 local terms energy: -51.592541 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -230.060014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.060014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.060014 (E_RNA) where: Base-Base interactions energy: -153.129 where: short stacking energy: -55.555 Base-Backbone interact. energy: -0.134 local terms energy: -76.797760 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -216.675306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.675306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.675306 (E_RNA) where: Base-Base interactions energy: -138.324 where: short stacking energy: -66.076 Base-Backbone interact. energy: -0.104 local terms energy: -78.247389 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -227.985597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.985597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.985597 (E_RNA) where: Base-Base interactions energy: -146.750 where: short stacking energy: -54.393 Base-Backbone interact. energy: -0.040 local terms energy: -81.195946 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -14.553 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -179.207410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.207410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.207410 (E_RNA) where: Base-Base interactions energy: -100.947 where: short stacking energy: -51.169 Base-Backbone interact. energy: -0.148 local terms energy: -78.112577 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -119.230166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.230166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.230166 (E_RNA) where: Base-Base interactions energy: -53.872 where: short stacking energy: -48.186 Base-Backbone interact. energy: 1.892 local terms energy: -67.250370 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -107.477867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.477867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.477867 (E_RNA) where: Base-Base interactions energy: -44.232 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.099 local terms energy: -63.146997 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -4.666 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -116.538753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.538753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.538753 (E_RNA) where: Base-Base interactions energy: -56.721 where: short stacking energy: -19.610 Base-Backbone interact. energy: -0.861 local terms energy: -58.957323 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -98.676453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.676453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.676453 (E_RNA) where: Base-Base interactions energy: -47.010 where: short stacking energy: -27.085 Base-Backbone interact. energy: -0.525 local terms energy: -51.142098 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -7.490 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -85.525509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.525509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.525509 (E_RNA) where: Base-Base interactions energy: -29.393 where: short stacking energy: -20.723 Base-Backbone interact. energy: -0.021 local terms energy: -56.110846 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: 0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -87.556666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.556666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.556666 (E_RNA) where: Base-Base interactions energy: -29.507 where: short stacking energy: -26.083 Base-Backbone interact. energy: 0.178 local terms energy: -58.228325 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -227.643989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.643989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.643989 (E_RNA) where: Base-Base interactions energy: -147.273 where: short stacking energy: -57.654 Base-Backbone interact. energy: 0.272 local terms energy: -80.643198 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -207.226069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.226069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.226069 (E_RNA) where: Base-Base interactions energy: -122.642 where: short stacking energy: -64.403 Base-Backbone interact. energy: 0.042 local terms energy: -84.626128 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -207.138660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.138660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.138660 (E_RNA) where: Base-Base interactions energy: -135.540 where: short stacking energy: -48.125 Base-Backbone interact. energy: -0.273 local terms energy: -71.325445 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -10.039 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -197.582594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.582594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.582594 (E_RNA) where: Base-Base interactions energy: -132.552 where: short stacking energy: -48.498 Base-Backbone interact. energy: 1.695 local terms energy: -66.726022 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -117.075442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.075442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.075442 (E_RNA) where: Base-Base interactions energy: -48.224 where: short stacking energy: -46.070 Base-Backbone interact. energy: -0.452 local terms energy: -68.399524 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -102.013111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.013111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.013111 (E_RNA) where: Base-Base interactions energy: -42.187 where: short stacking energy: -38.558 Base-Backbone interact. energy: -0.003 local terms energy: -59.823577 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -118.179308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.179308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.179308 (E_RNA) where: Base-Base interactions energy: -55.542 where: short stacking energy: -25.070 Base-Backbone interact. energy: -0.064 local terms energy: -62.572879 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -124.857496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.857496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.857496 (E_RNA) where: Base-Base interactions energy: -69.516 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.355 local terms energy: -54.985885 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -93.208079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.208079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.208079 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -22.408 Base-Backbone interact. energy: -0.145 local terms energy: -59.645383 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -79.340492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.340492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.340492 (E_RNA) where: Base-Base interactions energy: -27.374 where: short stacking energy: -13.026 Base-Backbone interact. energy: -0.402 local terms energy: -51.565332 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: 3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -226.039740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.039740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.039740 (E_RNA) where: Base-Base interactions energy: -139.603 where: short stacking energy: -71.309 Base-Backbone interact. energy: -0.062 local terms energy: -86.374693 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -209.790568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.790568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.790568 (E_RNA) where: Base-Base interactions energy: -134.682 where: short stacking energy: -58.918 Base-Backbone interact. energy: -1.909 local terms energy: -73.198640 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -172.414570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.414570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.414570 (E_RNA) where: Base-Base interactions energy: -98.818 where: short stacking energy: -28.266 Base-Backbone interact. energy: 0.430 local terms energy: -74.026845 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -195.136354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.136354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.136354 (E_RNA) where: Base-Base interactions energy: -116.652 where: short stacking energy: -57.230 Base-Backbone interact. energy: -0.068 local terms energy: -78.416054 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -13.552 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -122.158115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.158115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.158115 (E_RNA) where: Base-Base interactions energy: -61.882 where: short stacking energy: -30.190 Base-Backbone interact. energy: -0.363 local terms energy: -59.913649 where: bonds (distance) C4'-P energy: -8.424 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -102.953761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.953761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.953761 (E_RNA) where: Base-Base interactions energy: -42.927 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.093 local terms energy: -59.933838 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -6.319 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: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -91.180164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.180164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.180164 (E_RNA) where: Base-Base interactions energy: -33.078 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.074 local terms energy: -58.028337 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -0.557 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -104.377361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377361 (E_RNA) where: Base-Base interactions energy: -36.650 where: short stacking energy: -27.551 Base-Backbone interact. energy: -0.210 local terms energy: -67.517695 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -13.029 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: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -90.288110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.288110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.288110 (E_RNA) where: Base-Base interactions energy: -29.995 where: short stacking energy: -26.399 Base-Backbone interact. energy: -0.227 local terms energy: -60.066959 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -83.240046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.240046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.240046 (E_RNA) where: Base-Base interactions energy: -30.003 where: short stacking energy: -27.308 Base-Backbone interact. energy: 2.993 local terms energy: -56.230136 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -214.039038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.039038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.039038 (E_RNA) where: Base-Base interactions energy: -134.337 where: short stacking energy: -60.188 Base-Backbone interact. energy: -0.168 local terms energy: -79.533970 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -218.006318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.006318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.006318 (E_RNA) where: Base-Base interactions energy: -135.085 where: short stacking energy: -52.985 Base-Backbone interact. energy: -0.019 local terms energy: -82.901955 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -192.445815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.445815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.445815 (E_RNA) where: Base-Base interactions energy: -121.134 where: short stacking energy: -58.603 Base-Backbone interact. energy: -0.547 local terms energy: -70.764335 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -141.210192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.210192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.210192 (E_RNA) where: Base-Base interactions energy: -75.264 where: short stacking energy: -38.153 Base-Backbone interact. energy: 0.397 local terms energy: -66.343629 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -107.504389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.504389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.504389 (E_RNA) where: Base-Base interactions energy: -43.109 where: short stacking energy: -42.893 Base-Backbone interact. energy: -0.016 local terms energy: -64.379696 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -106.245236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.245236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.245236 (E_RNA) where: Base-Base interactions energy: -36.324 where: short stacking energy: -34.587 Base-Backbone interact. energy: -0.217 local terms energy: -69.704387 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -95.218758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.218758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.218758 (E_RNA) where: Base-Base interactions energy: -30.481 where: short stacking energy: -28.799 Base-Backbone interact. energy: 0.182 local terms energy: -64.919965 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -97.309547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.309547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.309547 (E_RNA) where: Base-Base interactions energy: -42.612 where: short stacking energy: -32.319 Base-Backbone interact. energy: -0.053 local terms energy: -54.644663 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -8.193 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -90.811371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.811371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.811371 (E_RNA) where: Base-Base interactions energy: -39.001 where: short stacking energy: -23.851 Base-Backbone interact. energy: -0.204 local terms energy: -51.606513 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -13.210 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -79.587081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.587081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.587081 (E_RNA) where: Base-Base interactions energy: -23.897 where: short stacking energy: -16.915 Base-Backbone interact. energy: 0.058 local terms energy: -55.747932 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: 2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -210.016234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.016234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.016234 (E_RNA) where: Base-Base interactions energy: -132.528 where: short stacking energy: -65.620 Base-Backbone interact. energy: -0.081 local terms energy: -77.407236 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -17.348 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -199.996714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.996714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.996714 (E_RNA) where: Base-Base interactions energy: -119.010 where: short stacking energy: -52.389 Base-Backbone interact. energy: -0.101 local terms energy: -80.886271 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -203.800261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.800261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.800261 (E_RNA) where: Base-Base interactions energy: -128.324 where: short stacking energy: -59.175 Base-Backbone interact. energy: -0.394 local terms energy: -75.081715 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -140.546472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.546472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.546472 (E_RNA) where: Base-Base interactions energy: -74.183 where: short stacking energy: -58.576 Base-Backbone interact. energy: -0.220 local terms energy: -66.143794 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -9.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -106.990809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.990809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.990809 (E_RNA) where: Base-Base interactions energy: -40.454 where: short stacking energy: -28.404 Base-Backbone interact. energy: -0.121 local terms energy: -66.416223 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -3.186 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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -103.531228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.531228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.531228 (E_RNA) where: Base-Base interactions energy: -44.742 where: short stacking energy: -35.510 Base-Backbone interact. energy: 0.461 local terms energy: -59.249736 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -1.957 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -91.850931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.850931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.850931 (E_RNA) where: Base-Base interactions energy: -37.611 where: short stacking energy: -33.077 Base-Backbone interact. energy: -0.800 local terms energy: -53.439970 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -100.431806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.431806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.431806 (E_RNA) where: Base-Base interactions energy: -44.784 where: short stacking energy: -38.533 Base-Backbone interact. energy: -0.722 local terms energy: -54.925785 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -83.313843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.313843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.313843 (E_RNA) where: Base-Base interactions energy: -24.815 where: short stacking energy: -24.215 Base-Backbone interact. energy: -0.347 local terms energy: -58.151724 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -91.028959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.028959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.028959 (E_RNA) where: Base-Base interactions energy: -32.718 where: short stacking energy: -32.215 Base-Backbone interact. energy: -0.050 local terms energy: -58.260991 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -205.731781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.731781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.731781 (E_RNA) where: Base-Base interactions energy: -127.570 where: short stacking energy: -54.581 Base-Backbone interact. energy: -0.115 local terms energy: -78.047250 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -7.934 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: 60 Temperature: 0.950000 Total energy: -208.482000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.482000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.482000 (E_RNA) where: Base-Base interactions energy: -132.748 where: short stacking energy: -61.259 Base-Backbone interact. energy: 0.128 local terms energy: -75.862496 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -203.277768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.277768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.277768 (E_RNA) where: Base-Base interactions energy: -133.822 where: short stacking energy: -54.853 Base-Backbone interact. energy: -0.206 local terms energy: -69.250321 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -124.073388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.073388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.073388 (E_RNA) where: Base-Base interactions energy: -61.567 where: short stacking energy: -37.271 Base-Backbone interact. energy: -0.183 local terms energy: -62.322977 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -115.650034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.650034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.650034 (E_RNA) where: Base-Base interactions energy: -44.592 where: short stacking energy: -37.885 Base-Backbone interact. energy: -1.042 local terms energy: -70.015668 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -100.559190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.559190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.559190 (E_RNA) where: Base-Base interactions energy: -42.206 where: short stacking energy: -27.841 Base-Backbone interact. energy: 1.516 local terms energy: -59.869540 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: 0.808 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: 60 Temperature: 1.200000 Total energy: -102.334198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.334198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.334198 (E_RNA) where: Base-Base interactions energy: -33.641 where: short stacking energy: -29.440 Base-Backbone interact. energy: -0.143 local terms energy: -68.550470 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -5.366 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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -94.461462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.461462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.461462 (E_RNA) where: Base-Base interactions energy: -39.755 where: short stacking energy: -25.671 Base-Backbone interact. energy: -0.152 local terms energy: -54.555231 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: 2.066 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: 60 Temperature: 1.300000 Total energy: -98.822536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.822536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.822536 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -25.624 Base-Backbone interact. energy: -0.673 local terms energy: -61.443945 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -80.878763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.878763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.878763 (E_RNA) where: Base-Base interactions energy: -29.020 where: short stacking energy: -28.500 Base-Backbone interact. energy: -0.066 local terms energy: -51.792340 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -2.071 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -204.281130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.281130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.281130 (E_RNA) where: Base-Base interactions energy: -126.184 where: short stacking energy: -68.689 Base-Backbone interact. energy: -0.093 local terms energy: -78.003804 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -201.197159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.197159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.197159 (E_RNA) where: Base-Base interactions energy: -122.997 where: short stacking energy: -56.545 Base-Backbone interact. energy: -0.110 local terms energy: -78.090195 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -198.208677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.208677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.208677 (E_RNA) where: Base-Base interactions energy: -113.992 where: short stacking energy: -49.721 Base-Backbone interact. energy: 1.708 local terms energy: -85.924089 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -129.792368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.792368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.792368 (E_RNA) where: Base-Base interactions energy: -59.392 where: short stacking energy: -35.597 Base-Backbone interact. energy: 0.183 local terms energy: -70.583228 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -115.923009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.923009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.923009 (E_RNA) where: Base-Base interactions energy: -53.032 where: short stacking energy: -37.127 Base-Backbone interact. energy: -0.231 local terms energy: -62.660371 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -5.577 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: 61 Temperature: 1.150000 Total energy: -110.709200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.709200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.709200 (E_RNA) where: Base-Base interactions energy: -49.380 where: short stacking energy: -48.285 Base-Backbone interact. energy: 0.705 local terms energy: -62.033994 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -10.026 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -113.867640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.867640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.867640 (E_RNA) where: Base-Base interactions energy: -49.580 where: short stacking energy: -40.776 Base-Backbone interact. energy: -0.111 local terms energy: -64.176217 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -9.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -82.927200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.927200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.927200 (E_RNA) where: Base-Base interactions energy: -31.435 where: short stacking energy: -22.859 Base-Backbone interact. energy: -0.376 local terms energy: -51.116138 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -89.845756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.845756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.845756 (E_RNA) where: Base-Base interactions energy: -32.477 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.226 local terms energy: -57.142707 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -93.392189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.392189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.392189 (E_RNA) where: Base-Base interactions energy: -27.211 where: short stacking energy: -19.760 Base-Backbone interact. energy: 0.061 local terms energy: -66.242685 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -2.780 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: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -202.961742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.961742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.961742 (E_RNA) where: Base-Base interactions energy: -127.212 where: short stacking energy: -53.910 Base-Backbone interact. energy: -0.148 local terms energy: -75.601856 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -9.837 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -169.187170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.187170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.187170 (E_RNA) where: Base-Base interactions energy: -87.723 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.143 local terms energy: -81.321810 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -194.231057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.231057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.231057 (E_RNA) where: Base-Base interactions energy: -116.606 where: short stacking energy: -63.662 Base-Backbone interact. energy: -1.079 local terms energy: -76.545846 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -120.003334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.003334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.003334 (E_RNA) where: Base-Base interactions energy: -43.355 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.083 local terms energy: -76.564702 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -7.445 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -110.478994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.478994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.478994 (E_RNA) where: Base-Base interactions energy: -46.213 where: short stacking energy: -37.975 Base-Backbone interact. energy: -0.204 local terms energy: -64.061284 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -103.904195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.904195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.904195 (E_RNA) where: Base-Base interactions energy: -48.068 where: short stacking energy: -47.926 Base-Backbone interact. energy: -0.133 local terms energy: -55.703254 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -94.359850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.359850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.359850 (E_RNA) where: Base-Base interactions energy: -24.132 where: short stacking energy: -22.651 Base-Backbone interact. energy: -0.051 local terms energy: -70.176894 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -3.376 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -107.265179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.265179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.265179 (E_RNA) where: Base-Base interactions energy: -41.631 where: short stacking energy: -38.890 Base-Backbone interact. energy: -0.112 local terms energy: -65.521727 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -89.058138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.058138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.058138 (E_RNA) where: Base-Base interactions energy: -33.797 where: short stacking energy: -31.229 Base-Backbone interact. energy: 0.154 local terms energy: -55.415079 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -5.793 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -88.237811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.237811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.237811 (E_RNA) where: Base-Base interactions energy: -37.408 where: short stacking energy: -21.134 Base-Backbone interact. energy: -0.296 local terms energy: -50.533742 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: 4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -221.991928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.991928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.991928 (E_RNA) where: Base-Base interactions energy: -143.935 where: short stacking energy: -59.360 Base-Backbone interact. energy: -0.039 local terms energy: -78.017449 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -213.038392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.038392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.038392 (E_RNA) where: Base-Base interactions energy: -129.597 where: short stacking energy: -61.363 Base-Backbone interact. energy: -0.353 local terms energy: -83.088649 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -164.816831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.816831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.816831 (E_RNA) where: Base-Base interactions energy: -92.705 where: short stacking energy: -42.535 Base-Backbone interact. energy: -0.664 local terms energy: -71.447494 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -152.538305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.538305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.538305 (E_RNA) where: Base-Base interactions energy: -81.305 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.054 local terms energy: -71.179914 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -115.260972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.260972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.260972 (E_RNA) where: Base-Base interactions energy: -49.265 where: short stacking energy: -41.679 Base-Backbone interact. energy: 1.192 local terms energy: -67.188117 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -104.839586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.839586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.839586 (E_RNA) where: Base-Base interactions energy: -36.148 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.044 local terms energy: -68.647173 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -99.510563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.510563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.510563 (E_RNA) where: Base-Base interactions energy: -37.763 where: short stacking energy: -36.510 Base-Backbone interact. energy: -0.026 local terms energy: -61.721900 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -7.097 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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -96.946188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.946188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.946188 (E_RNA) where: Base-Base interactions energy: -46.239 where: short stacking energy: -31.724 Base-Backbone interact. energy: 0.142 local terms energy: -50.848712 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -0.256 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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -93.941548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.941548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.941548 (E_RNA) where: Base-Base interactions energy: -33.760 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.037 local terms energy: -60.144712 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -7.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -84.803487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.803487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.803487 (E_RNA) where: Base-Base interactions energy: -23.191 where: short stacking energy: -21.711 Base-Backbone interact. energy: -0.441 local terms energy: -61.172467 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -229.761150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.761150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.761150 (E_RNA) where: Base-Base interactions energy: -153.270 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.319 local terms energy: -76.172920 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -203.413686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.413686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.413686 (E_RNA) where: Base-Base interactions energy: -124.880 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.021 local terms energy: -78.513070 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -165.472862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.472862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.472862 (E_RNA) where: Base-Base interactions energy: -90.195 where: short stacking energy: -53.281 Base-Backbone interact. energy: -0.016 local terms energy: -75.261155 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -16.753 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -170.340187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.340187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.340187 (E_RNA) where: Base-Base interactions energy: -95.315 where: short stacking energy: -41.503 Base-Backbone interact. energy: 0.049 local terms energy: -75.074603 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -113.171916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.171916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.171916 (E_RNA) where: Base-Base interactions energy: -46.281 where: short stacking energy: -34.022 Base-Backbone interact. energy: 0.291 local terms energy: -67.182464 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -4.683 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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -107.522573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.522573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.522573 (E_RNA) where: Base-Base interactions energy: -56.741 where: short stacking energy: -39.817 Base-Backbone interact. energy: -0.369 local terms energy: -50.412861 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -100.089522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.089522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.089522 (E_RNA) where: Base-Base interactions energy: -39.365 where: short stacking energy: -32.388 Base-Backbone interact. energy: 0.663 local terms energy: -61.386972 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -9.475 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: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -101.532921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.532921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532921 (E_RNA) where: Base-Base interactions energy: -43.467 where: short stacking energy: -34.559 Base-Backbone interact. energy: -0.190 local terms energy: -57.876272 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -79.628948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.628948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.628948 (E_RNA) where: Base-Base interactions energy: -22.244 where: short stacking energy: -22.244 Base-Backbone interact. energy: -0.130 local terms energy: -57.255225 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -81.796740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.796740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.796740 (E_RNA) where: Base-Base interactions energy: -27.784 where: short stacking energy: -27.784 Base-Backbone interact. energy: -0.128 local terms energy: -53.884480 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -230.131686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.131686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.131686 (E_RNA) where: Base-Base interactions energy: -140.242 where: short stacking energy: -68.516 Base-Backbone interact. energy: 0.699 local terms energy: -90.588722 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -216.544610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.544610 (E_RNA) where: Base-Base interactions energy: -143.297 where: short stacking energy: -57.690 Base-Backbone interact. energy: -0.031 local terms energy: -73.216821 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -157.278815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.278815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.278815 (E_RNA) where: Base-Base interactions energy: -82.543 where: short stacking energy: -48.693 Base-Backbone interact. energy: -0.027 local terms energy: -74.709588 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -10.366 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -185.221064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.221064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.221064 (E_RNA) where: Base-Base interactions energy: -116.043 where: short stacking energy: -52.836 Base-Backbone interact. energy: 0.294 local terms energy: -69.471777 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -111.111654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.111654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.111654 (E_RNA) where: Base-Base interactions energy: -43.302 where: short stacking energy: -40.110 Base-Backbone interact. energy: -1.115 local terms energy: -66.694484 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -11.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -106.172445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.172445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.172445 (E_RNA) where: Base-Base interactions energy: -44.120 where: short stacking energy: -43.522 Base-Backbone interact. energy: -0.074 local terms energy: -61.978107 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -95.123258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.123258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.123258 (E_RNA) where: Base-Base interactions energy: -37.741 where: short stacking energy: -31.098 Base-Backbone interact. energy: -0.831 local terms energy: -56.551464 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -3.752 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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -96.105383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.105383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.105383 (E_RNA) where: Base-Base interactions energy: -34.022 where: short stacking energy: -25.068 Base-Backbone interact. energy: -0.378 local terms energy: -61.705164 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -84.019148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.019148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.019148 (E_RNA) where: Base-Base interactions energy: -28.160 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.128 local terms energy: -55.730743 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -85.420593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.420593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.420593 (E_RNA) where: Base-Base interactions energy: -25.661 where: short stacking energy: -25.661 Base-Backbone interact. energy: -0.130 local terms energy: -59.628717 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -2.777 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: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -234.367154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.367154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.367154 (E_RNA) where: Base-Base interactions energy: -156.837 where: short stacking energy: -63.275 Base-Backbone interact. energy: -0.023 local terms energy: -77.507028 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -206.240382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.240382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.240382 (E_RNA) where: Base-Base interactions energy: -135.042 where: short stacking energy: -63.356 Base-Backbone interact. energy: -0.098 local terms energy: -71.100196 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -173.971790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.971790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.971790 (E_RNA) where: Base-Base interactions energy: -99.801 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.445 local terms energy: -73.726209 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -13.033 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -143.757280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.757280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.757280 (E_RNA) where: Base-Base interactions energy: -77.022 where: short stacking energy: -51.089 Base-Backbone interact. energy: 0.787 local terms energy: -67.522385 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -125.940648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.940648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.940648 (E_RNA) where: Base-Base interactions energy: -56.793 where: short stacking energy: -40.186 Base-Backbone interact. energy: -0.197 local terms energy: -68.950245 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -90.754128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.754128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.754128 (E_RNA) where: Base-Base interactions energy: -32.739 where: short stacking energy: -26.928 Base-Backbone interact. energy: -0.491 local terms energy: -57.523726 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -103.281913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.281913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.281913 (E_RNA) where: Base-Base interactions energy: -45.340 where: short stacking energy: -28.148 Base-Backbone interact. energy: -0.988 local terms energy: -56.954188 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -100.914907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.914907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.914907 (E_RNA) where: Base-Base interactions energy: -40.470 where: short stacking energy: -24.785 Base-Backbone interact. energy: -0.126 local terms energy: -60.319458 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -80.429254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.429254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.429254 (E_RNA) where: Base-Base interactions energy: -24.572 where: short stacking energy: -20.384 Base-Backbone interact. energy: -0.198 local terms energy: -55.658942 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: 2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -87.170778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.170778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.170778 (E_RNA) where: Base-Base interactions energy: -23.392 where: short stacking energy: -23.392 Base-Backbone interact. energy: -0.458 local terms energy: -63.320298 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -221.934614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.934614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.934614 (E_RNA) where: Base-Base interactions energy: -136.159 where: short stacking energy: -60.727 Base-Backbone interact. energy: -1.720 local terms energy: -84.056250 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -210.685877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.685877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.685877 (E_RNA) where: Base-Base interactions energy: -126.235 where: short stacking energy: -67.303 Base-Backbone interact. energy: -0.037 local terms energy: -84.414427 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -174.672579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.672579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.672579 (E_RNA) where: Base-Base interactions energy: -96.370 where: short stacking energy: -52.511 Base-Backbone interact. energy: -0.046 local terms energy: -78.256232 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -166.782471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.782471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.782471 (E_RNA) where: Base-Base interactions energy: -90.543 where: short stacking energy: -49.775 Base-Backbone interact. energy: 2.259 local terms energy: -78.498046 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -16.017 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -113.626880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.626880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.626880 (E_RNA) where: Base-Base interactions energy: -42.559 where: short stacking energy: -35.480 Base-Backbone interact. energy: 1.749 local terms energy: -72.816493 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -113.669744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.669744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.669744 (E_RNA) where: Base-Base interactions energy: -57.214 where: short stacking energy: -43.938 Base-Backbone interact. energy: -0.207 local terms energy: -56.248597 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -111.959299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.959299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.959299 (E_RNA) where: Base-Base interactions energy: -51.111 where: short stacking energy: -36.563 Base-Backbone interact. energy: -0.381 local terms energy: -60.466835 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -6.572 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: 67 Temperature: 1.250000 Total energy: -92.839586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.839586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.839586 (E_RNA) where: Base-Base interactions energy: -30.635 where: short stacking energy: -30.635 Base-Backbone interact. energy: -0.047 local terms energy: -62.157868 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -74.685066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.685066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.685066 (E_RNA) where: Base-Base interactions energy: -27.733 where: short stacking energy: -28.633 Base-Backbone interact. energy: -0.327 local terms energy: -46.625311 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: 3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -94.143122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.143122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.143122 (E_RNA) where: Base-Base interactions energy: -30.760 where: short stacking energy: -29.415 Base-Backbone interact. energy: -0.009 local terms energy: -63.374015 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -226.907771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.907771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.907771 (E_RNA) where: Base-Base interactions energy: -139.489 where: short stacking energy: -68.690 Base-Backbone interact. energy: -0.042 local terms energy: -87.376473 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -21.787 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -212.383610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.383610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.383610 (E_RNA) where: Base-Base interactions energy: -134.886 where: short stacking energy: -62.292 Base-Backbone interact. energy: 0.076 local terms energy: -77.573846 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -16.821 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -191.286341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.286341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.286341 (E_RNA) where: Base-Base interactions energy: -102.149 where: short stacking energy: -47.810 Base-Backbone interact. energy: -0.004 local terms energy: -89.133463 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -19.626 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: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -169.218914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.218914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.218914 (E_RNA) where: Base-Base interactions energy: -92.257 where: short stacking energy: -55.978 Base-Backbone interact. energy: -0.148 local terms energy: -76.813747 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -119.584218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.584218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.584218 (E_RNA) where: Base-Base interactions energy: -45.257 where: short stacking energy: -34.981 Base-Backbone interact. energy: -0.180 local terms energy: -74.146893 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -12.340 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -102.095676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.095676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.095676 (E_RNA) where: Base-Base interactions energy: -37.178 where: short stacking energy: -31.852 Base-Backbone interact. energy: -0.264 local terms energy: -64.653553 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -7.372 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -133.295336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.295336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.295336 (E_RNA) where: Base-Base interactions energy: -77.596 where: short stacking energy: -33.278 Base-Backbone interact. energy: -1.337 local terms energy: -54.361689 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -96.019849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.019849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.019849 (E_RNA) where: Base-Base interactions energy: -23.961 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.151 local terms energy: -71.907743 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -86.498263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.498263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.498263 (E_RNA) where: Base-Base interactions energy: -29.926 where: short stacking energy: -25.319 Base-Backbone interact. energy: -0.103 local terms energy: -56.469031 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -80.029110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.029110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.029110 (E_RNA) where: Base-Base interactions energy: -23.374 where: short stacking energy: -23.374 Base-Backbone interact. energy: -0.030 local terms energy: -56.624804 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -6.652 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: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -236.261815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.261815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.261815 (E_RNA) where: Base-Base interactions energy: -146.787 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.005 local terms energy: -89.469200 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -202.131295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.131295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.131295 (E_RNA) where: Base-Base interactions energy: -128.513 where: short stacking energy: -63.469 Base-Backbone interact. energy: -0.015 local terms energy: -73.604186 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -208.557416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.557416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.557416 (E_RNA) where: Base-Base interactions energy: -121.844 where: short stacking energy: -64.704 Base-Backbone interact. energy: -0.441 local terms energy: -86.272464 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -148.169281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.169281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.169281 (E_RNA) where: Base-Base interactions energy: -73.724 where: short stacking energy: -51.669 Base-Backbone interact. energy: -0.055 local terms energy: -74.389977 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -105.472141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.472141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.472141 (E_RNA) where: Base-Base interactions energy: -42.014 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.163 local terms energy: -63.294770 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -12.746 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -168.238765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.238765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.238765 (E_RNA) where: Base-Base interactions energy: -94.956 where: short stacking energy: -46.387 Base-Backbone interact. energy: -0.286 local terms energy: -72.997057 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -123.224781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.224781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.224781 (E_RNA) where: Base-Base interactions energy: -61.284 where: short stacking energy: -31.967 Base-Backbone interact. energy: -1.268 local terms energy: -60.673012 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -89.311823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.311823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.311823 (E_RNA) where: Base-Base interactions energy: -23.535 where: short stacking energy: -18.560 Base-Backbone interact. energy: -0.166 local terms energy: -65.611790 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -83.027324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.027324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.027324 (E_RNA) where: Base-Base interactions energy: -27.955 where: short stacking energy: -28.455 Base-Backbone interact. energy: -0.192 local terms energy: -54.880728 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -94.404880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.404880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.404880 (E_RNA) where: Base-Base interactions energy: -38.318 where: short stacking energy: -36.570 Base-Backbone interact. energy: -0.138 local terms energy: -55.948268 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -5.356 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -228.773762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.773762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.773762 (E_RNA) where: Base-Base interactions energy: -153.189 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.607 local terms energy: -74.978286 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -210.412909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.412909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.412909 (E_RNA) where: Base-Base interactions energy: -118.549 where: short stacking energy: -66.628 Base-Backbone interact. energy: -0.038 local terms energy: -91.825373 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -17.810 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -206.753564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.753564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.753564 (E_RNA) where: Base-Base interactions energy: -126.892 where: short stacking energy: -53.612 Base-Backbone interact. energy: -0.050 local terms energy: -79.810765 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -184.451537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.451537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.451537 (E_RNA) where: Base-Base interactions energy: -108.514 where: short stacking energy: -52.933 Base-Backbone interact. energy: -0.238 local terms energy: -75.699479 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -159.763382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.763382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.763382 (E_RNA) where: Base-Base interactions energy: -91.637 where: short stacking energy: -41.628 Base-Backbone interact. energy: 1.040 local terms energy: -69.165733 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -10.396 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -105.900463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.900463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.900463 (E_RNA) where: Base-Base interactions energy: -39.446 where: short stacking energy: -34.190 Base-Backbone interact. energy: -0.282 local terms energy: -66.173027 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -3.843 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -102.793229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.793229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.793229 (E_RNA) where: Base-Base interactions energy: -49.637 where: short stacking energy: -28.694 Base-Backbone interact. energy: -0.151 local terms energy: -53.005792 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -10.868 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -105.858578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.858578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.858578 (E_RNA) where: Base-Base interactions energy: -45.251 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.167 local terms energy: -60.440721 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -93.472308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.472308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.472308 (E_RNA) where: Base-Base interactions energy: -38.826 where: short stacking energy: -29.531 Base-Backbone interact. energy: -0.953 local terms energy: -53.693304 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -94.994755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.994755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.994755 (E_RNA) where: Base-Base interactions energy: -41.469 where: short stacking energy: -25.461 Base-Backbone interact. energy: -0.417 local terms energy: -53.108505 where: bonds (distance) C4'-P energy: -11.075 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -217.289726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.289726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.289726 (E_RNA) where: Base-Base interactions energy: -137.669 where: short stacking energy: -55.534 Base-Backbone interact. energy: -0.153 local terms energy: -79.467409 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -11.845 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -215.770371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.770371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.770371 (E_RNA) where: Base-Base interactions energy: -137.125 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.196 local terms energy: -78.449294 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -196.290778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.290778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.290778 (E_RNA) where: Base-Base interactions energy: -123.710 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.105 local terms energy: -72.475481 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -16.261 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -195.025385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.025385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.025385 (E_RNA) where: Base-Base interactions energy: -110.134 where: short stacking energy: -54.758 Base-Backbone interact. energy: -0.097 local terms energy: -84.794507 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -21.654 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: 71 Temperature: 1.100000 Total energy: -165.855294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.855294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.855294 (E_RNA) where: Base-Base interactions energy: -87.911 where: short stacking energy: -45.160 Base-Backbone interact. energy: -0.096 local terms energy: -77.848796 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -12.234 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -113.620858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.620858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.620858 (E_RNA) where: Base-Base interactions energy: -48.545 where: short stacking energy: -42.705 Base-Backbone interact. energy: 0.954 local terms energy: -66.029984 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -94.422285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.422285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.422285 (E_RNA) where: Base-Base interactions energy: -32.104 where: short stacking energy: -30.871 Base-Backbone interact. energy: -0.212 local terms energy: -62.106249 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -89.294660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.294660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.294660 (E_RNA) where: Base-Base interactions energy: -32.117 where: short stacking energy: -26.926 Base-Backbone interact. energy: 0.438 local terms energy: -57.615750 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -1.179 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: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -86.116163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.116163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.116163 (E_RNA) where: Base-Base interactions energy: -27.455 where: short stacking energy: -27.455 Base-Backbone interact. energy: -0.053 local terms energy: -58.608004 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -11.915 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -79.321679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.321679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.321679 (E_RNA) where: Base-Base interactions energy: -28.046 where: short stacking energy: -16.415 Base-Backbone interact. energy: 0.672 local terms energy: -51.948032 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: 1.414 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: 72 Temperature: 0.900000 Total energy: -221.528847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.528847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.528847 (E_RNA) where: Base-Base interactions energy: -130.828 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.136 local terms energy: -90.565246 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -226.262335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.262335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.262335 (E_RNA) where: Base-Base interactions energy: -147.328 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.504 local terms energy: -78.429998 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -177.630482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.630482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.630482 (E_RNA) where: Base-Base interactions energy: -109.945 where: short stacking energy: -36.405 Base-Backbone interact. energy: -0.216 local terms energy: -67.469391 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -189.536148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.536148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.536148 (E_RNA) where: Base-Base interactions energy: -110.784 where: short stacking energy: -60.147 Base-Backbone interact. energy: -2.491 local terms energy: -76.261084 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -149.168938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.168938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.168938 (E_RNA) where: Base-Base interactions energy: -81.035 where: short stacking energy: -37.534 Base-Backbone interact. energy: -0.212 local terms energy: -67.921246 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -5.459 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -105.023627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.023627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.023627 (E_RNA) where: Base-Base interactions energy: -40.780 where: short stacking energy: -35.145 Base-Backbone interact. energy: -0.275 local terms energy: -63.968755 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -103.198535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.198535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.198535 (E_RNA) where: Base-Base interactions energy: -43.286 where: short stacking energy: -37.580 Base-Backbone interact. energy: -0.142 local terms energy: -59.769979 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -4.834 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: 72 Temperature: 1.250000 Total energy: -92.654612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.654612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.654612 (E_RNA) where: Base-Base interactions energy: -24.580 where: short stacking energy: -24.580 Base-Backbone interact. energy: -0.081 local terms energy: -67.993902 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -8.269 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -93.252379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.252379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.252379 (E_RNA) where: Base-Base interactions energy: -36.106 where: short stacking energy: -28.963 Base-Backbone interact. energy: -0.278 local terms energy: -56.867925 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: 1.689 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: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -76.829114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.829114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.829114 (E_RNA) where: Base-Base interactions energy: -23.640 where: short stacking energy: -18.728 Base-Backbone interact. energy: -0.347 local terms energy: -52.841962 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: 1.110 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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -215.054285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.054285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.054285 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -65.321 Base-Backbone interact. energy: -0.041 local terms energy: -80.319261 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -180.652893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.652893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.652893 (E_RNA) where: Base-Base interactions energy: -96.696 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.163 local terms energy: -83.793797 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -216.824019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.824019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.824019 (E_RNA) where: Base-Base interactions energy: -145.237 where: short stacking energy: -60.536 Base-Backbone interact. energy: -0.110 local terms energy: -71.477183 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -189.229621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.229621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.229621 (E_RNA) where: Base-Base interactions energy: -109.927 where: short stacking energy: -55.181 Base-Backbone interact. energy: -0.128 local terms energy: -79.174432 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -169.566878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.566878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.566878 (E_RNA) where: Base-Base interactions energy: -97.233 where: short stacking energy: -44.527 Base-Backbone interact. energy: -0.091 local terms energy: -72.242780 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -119.545790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.545790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.545790 (E_RNA) where: Base-Base interactions energy: -51.044 where: short stacking energy: -42.949 Base-Backbone interact. energy: -0.701 local terms energy: -67.800872 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -7.694 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -123.012911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.012911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.012911 (E_RNA) where: Base-Base interactions energy: -61.454 where: short stacking energy: -27.884 Base-Backbone interact. energy: -0.027 local terms energy: -61.531865 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -85.533749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.533749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.533749 (E_RNA) where: Base-Base interactions energy: -23.367 where: short stacking energy: -23.367 Base-Backbone interact. energy: -0.103 local terms energy: -62.063679 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -8.625 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -85.339392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.339392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.339392 (E_RNA) where: Base-Base interactions energy: -33.414 where: short stacking energy: -21.063 Base-Backbone interact. energy: -0.354 local terms energy: -51.570859 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -0.425 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -94.316921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.316921 (E_RNA) where: Base-Base interactions energy: -36.046 where: short stacking energy: -26.091 Base-Backbone interact. energy: -0.140 local terms energy: -58.130837 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -194.640485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.640485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.640485 (E_RNA) where: Base-Base interactions energy: -116.928 where: short stacking energy: -51.721 Base-Backbone interact. energy: -0.350 local terms energy: -77.362944 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -10.158 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: 74 Temperature: 0.950000 Total energy: -196.556447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.556447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.556447 (E_RNA) where: Base-Base interactions energy: -112.123 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.609 local terms energy: -83.824885 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -200.055186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.055186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.055186 (E_RNA) where: Base-Base interactions energy: -120.506 where: short stacking energy: -46.743 Base-Backbone interact. energy: -0.269 local terms energy: -79.280257 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -11.749 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -181.950474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.950474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.950474 (E_RNA) where: Base-Base interactions energy: -109.532 where: short stacking energy: -54.231 Base-Backbone interact. energy: -0.396 local terms energy: -72.022762 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -13.406 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -162.102462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.102462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.102462 (E_RNA) where: Base-Base interactions energy: -99.655 where: short stacking energy: -43.388 Base-Backbone interact. energy: -0.158 local terms energy: -62.289131 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -10.043 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -103.094787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.094787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.094787 (E_RNA) where: Base-Base interactions energy: -42.348 where: short stacking energy: -37.905 Base-Backbone interact. energy: -0.167 local terms energy: -60.579967 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -2.598 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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -117.552153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.552153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.552153 (E_RNA) where: Base-Base interactions energy: -56.180 where: short stacking energy: -28.554 Base-Backbone interact. energy: -0.062 local terms energy: -61.309557 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -87.800472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.800472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.800472 (E_RNA) where: Base-Base interactions energy: -25.147 where: short stacking energy: -23.458 Base-Backbone interact. energy: 0.237 local terms energy: -62.890677 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -85.998645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.998645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.998645 (E_RNA) where: Base-Base interactions energy: -32.866 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.272 local terms energy: -52.860404 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -9.614 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -85.144623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.144623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.144623 (E_RNA) where: Base-Base interactions energy: -38.874 where: short stacking energy: -38.795 Base-Backbone interact. energy: -1.270 local terms energy: -45.000782 where: bonds (distance) C4'-P energy: -7.651 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -198.228565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.228565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.228565 (E_RNA) where: Base-Base interactions energy: -124.626 where: short stacking energy: -55.113 Base-Backbone interact. energy: 0.683 local terms energy: -74.284815 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -222.383517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.383517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.383517 (E_RNA) where: Base-Base interactions energy: -145.042 where: short stacking energy: -61.952 Base-Backbone interact. energy: -0.323 local terms energy: -77.018908 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.291 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: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -219.636465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.636465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.636465 (E_RNA) where: Base-Base interactions energy: -132.941 where: short stacking energy: -71.646 Base-Backbone interact. energy: -0.014 local terms energy: -86.681194 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -185.044140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.044140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.044140 (E_RNA) where: Base-Base interactions energy: -104.819 where: short stacking energy: -62.820 Base-Backbone interact. energy: 0.293 local terms energy: -80.518735 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -141.093736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.093736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.093736 (E_RNA) where: Base-Base interactions energy: -72.677 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.273 local terms energy: -68.143149 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -97.785723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.785723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.785723 (E_RNA) where: Base-Base interactions energy: -39.973 where: short stacking energy: -25.258 Base-Backbone interact. energy: -0.333 local terms energy: -57.480429 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -93.072041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.072041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.072041 (E_RNA) where: Base-Base interactions energy: -33.389 where: short stacking energy: -33.389 Base-Backbone interact. energy: -0.938 local terms energy: -58.745582 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -102.907486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.907486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.907486 (E_RNA) where: Base-Base interactions energy: -47.625 where: short stacking energy: -37.724 Base-Backbone interact. energy: -0.050 local terms energy: -55.232320 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -79.863005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.863005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.863005 (E_RNA) where: Base-Base interactions energy: -23.369 where: short stacking energy: -20.537 Base-Backbone interact. energy: -1.086 local terms energy: -55.407995 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -15.226 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -79.964861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.964861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.964861 (E_RNA) where: Base-Base interactions energy: -21.852 where: short stacking energy: -20.215 Base-Backbone interact. energy: -0.390 local terms energy: -57.722694 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -233.277834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.277834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.277834 (E_RNA) where: Base-Base interactions energy: -147.835 where: short stacking energy: -64.578 Base-Backbone interact. energy: -2.359 local terms energy: -83.083770 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -16.195 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: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -205.663445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.663445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.663445 (E_RNA) where: Base-Base interactions energy: -118.514 where: short stacking energy: -55.036 Base-Backbone interact. energy: -0.700 local terms energy: -86.450036 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -20.240 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -210.307776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.307776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.307776 (E_RNA) where: Base-Base interactions energy: -131.452 where: short stacking energy: -65.249 Base-Backbone interact. energy: 3.209 local terms energy: -82.064426 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -192.705616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.705616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.705616 (E_RNA) where: Base-Base interactions energy: -118.729 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.196 local terms energy: -73.780379 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -158.836488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.836488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.836488 (E_RNA) where: Base-Base interactions energy: -83.551 where: short stacking energy: -43.848 Base-Backbone interact. energy: -0.119 local terms energy: -75.166555 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -116.521535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.521535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.521535 (E_RNA) where: Base-Base interactions energy: -45.358 where: short stacking energy: -38.345 Base-Backbone interact. energy: -0.003 local terms energy: -71.160707 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -95.576175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.576175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.576175 (E_RNA) where: Base-Base interactions energy: -40.258 where: short stacking energy: -33.189 Base-Backbone interact. energy: -0.011 local terms energy: -55.307499 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -3.137 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: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -85.691810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.691810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.691810 (E_RNA) where: Base-Base interactions energy: -27.889 where: short stacking energy: -24.858 Base-Backbone interact. energy: -0.212 local terms energy: -57.590940 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: 3.929 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: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -88.968382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.968382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.968382 (E_RNA) where: Base-Base interactions energy: -30.408 where: short stacking energy: -26.167 Base-Backbone interact. energy: 2.270 local terms energy: -60.830140 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -5.659 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -92.796213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.796213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.796213 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -24.730 Base-Backbone interact. energy: -0.191 local terms energy: -60.808277 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -222.407690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.407690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.407690 (E_RNA) where: Base-Base interactions energy: -138.765 where: short stacking energy: -66.238 Base-Backbone interact. energy: -0.052 local terms energy: -83.590270 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -204.274024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.274024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.274024 (E_RNA) where: Base-Base interactions energy: -122.705 where: short stacking energy: -55.241 Base-Backbone interact. energy: 1.422 local terms energy: -82.991567 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -18.265 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: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -207.053331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.053331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.053331 (E_RNA) where: Base-Base interactions energy: -128.243 where: short stacking energy: -66.371 Base-Backbone interact. energy: 0.641 local terms energy: -79.450781 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -182.831078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.831078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.831078 (E_RNA) where: Base-Base interactions energy: -109.310 where: short stacking energy: -63.173 Base-Backbone interact. energy: -0.060 local terms energy: -73.461391 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -180.795475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.795475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.795475 (E_RNA) where: Base-Base interactions energy: -105.332 where: short stacking energy: -43.845 Base-Backbone interact. energy: -0.151 local terms energy: -75.312595 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -105.185321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.185321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.185321 (E_RNA) where: Base-Base interactions energy: -44.147 where: short stacking energy: -37.823 Base-Backbone interact. energy: -0.265 local terms energy: -60.772987 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -2.934 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -116.338764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.338764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.338764 (E_RNA) where: Base-Base interactions energy: -47.896 where: short stacking energy: -37.063 Base-Backbone interact. energy: -0.323 local terms energy: -68.120319 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -10.137 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: 77 Temperature: 1.250000 Total energy: -96.222189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.222189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.222189 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -31.797 Base-Backbone interact. energy: -0.137 local terms energy: -64.287786 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -103.715715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.715715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.715715 (E_RNA) where: Base-Base interactions energy: -35.376 where: short stacking energy: -35.617 Base-Backbone interact. energy: -0.152 local terms energy: -68.187580 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -8.640 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -82.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.743581 (E_RNA) where: Base-Base interactions energy: -28.611 where: short stacking energy: -22.856 Base-Backbone interact. energy: -0.828 local terms energy: -53.304602 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: 2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -207.264339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.264339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.264339 (E_RNA) where: Base-Base interactions energy: -125.935 where: short stacking energy: -54.483 Base-Backbone interact. energy: -0.107 local terms energy: -81.222327 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -218.061720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.061720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.061720 (E_RNA) where: Base-Base interactions energy: -142.269 where: short stacking energy: -49.304 Base-Backbone interact. energy: -0.744 local terms energy: -75.048311 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -189.369865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.369865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.369865 (E_RNA) where: Base-Base interactions energy: -115.165 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.033 local terms energy: -74.172451 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -11.146 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -191.475671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.475671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.475671 (E_RNA) where: Base-Base interactions energy: -115.622 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.159 local terms energy: -75.693892 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -182.887518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.887518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.887518 (E_RNA) where: Base-Base interactions energy: -111.563 where: short stacking energy: -60.135 Base-Backbone interact. energy: 1.076 local terms energy: -72.400744 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -92.579237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.579237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.579237 (E_RNA) where: Base-Base interactions energy: -44.433 where: short stacking energy: -25.045 Base-Backbone interact. energy: -0.748 local terms energy: -47.398380 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: 0.757 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -105.353219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.353219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.353219 (E_RNA) where: Base-Base interactions energy: -39.210 where: short stacking energy: -38.365 Base-Backbone interact. energy: -0.221 local terms energy: -65.922756 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -8.611 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: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -99.386633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.386633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.386633 (E_RNA) where: Base-Base interactions energy: -45.991 where: short stacking energy: -37.311 Base-Backbone interact. energy: -0.281 local terms energy: -53.114535 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -103.252745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.252745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.252745 (E_RNA) where: Base-Base interactions energy: -50.390 where: short stacking energy: -33.146 Base-Backbone interact. energy: -0.197 local terms energy: -52.666454 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -87.414645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.414645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.414645 (E_RNA) where: Base-Base interactions energy: -36.820 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.021 local terms energy: -50.573653 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -7.834 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -225.315378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.315378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.315378 (E_RNA) where: Base-Base interactions energy: -134.968 where: short stacking energy: -63.848 Base-Backbone interact. energy: -1.135 local terms energy: -89.213185 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -216.194104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.194104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.194104 (E_RNA) where: Base-Base interactions energy: -144.059 where: short stacking energy: -47.741 Base-Backbone interact. energy: -0.549 local terms energy: -71.586406 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -11.199 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -200.960825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.960825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.960825 (E_RNA) where: Base-Base interactions energy: -111.639 where: short stacking energy: -56.208 Base-Backbone interact. energy: -0.093 local terms energy: -89.227969 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -192.714594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.714594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.714594 (E_RNA) where: Base-Base interactions energy: -115.938 where: short stacking energy: -53.126 Base-Backbone interact. energy: 0.282 local terms energy: -77.058953 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -14.988 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: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -178.646320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.646320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.646320 (E_RNA) where: Base-Base interactions energy: -119.327 where: short stacking energy: -51.090 Base-Backbone interact. energy: 0.080 local terms energy: -59.399287 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -9.589 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -107.405861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.405861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.405861 (E_RNA) where: Base-Base interactions energy: -51.978 where: short stacking energy: -27.620 Base-Backbone interact. energy: 4.202 local terms energy: -59.629987 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -99.776869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.776869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.776869 (E_RNA) where: Base-Base interactions energy: -43.330 where: short stacking energy: -43.330 Base-Backbone interact. energy: 1.253 local terms energy: -57.699566 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -6.256 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -89.318439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.318439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.318439 (E_RNA) where: Base-Base interactions energy: -25.517 where: short stacking energy: -25.517 Base-Backbone interact. energy: -1.243 local terms energy: -62.558224 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -84.308971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.308971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.308971 (E_RNA) where: Base-Base interactions energy: -26.363 where: short stacking energy: -25.806 Base-Backbone interact. energy: -0.019 local terms energy: -57.927192 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -2.239 tors. eta vs tors. theta energy: -3.651 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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -84.955651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.955651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.955651 (E_RNA) where: Base-Base interactions energy: -30.668 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.884 local terms energy: -53.404262 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -223.182323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.182323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.182323 (E_RNA) where: Base-Base interactions energy: -140.226 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.158 local terms energy: -82.798297 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -211.031916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.031916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.031916 (E_RNA) where: Base-Base interactions energy: -129.741 where: short stacking energy: -70.693 Base-Backbone interact. energy: -0.008 local terms energy: -81.283346 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -17.418 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -211.169329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.169329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.169329 (E_RNA) where: Base-Base interactions energy: -125.963 where: short stacking energy: -68.543 Base-Backbone interact. energy: -0.004 local terms energy: -85.202264 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -182.949022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.949022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.949022 (E_RNA) where: Base-Base interactions energy: -102.223 where: short stacking energy: -61.615 Base-Backbone interact. energy: -0.472 local terms energy: -80.253798 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -185.504189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.504189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.504189 (E_RNA) where: Base-Base interactions energy: -123.102 where: short stacking energy: -61.615 Base-Backbone interact. energy: -0.219 local terms energy: -62.182876 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -13.374 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -110.979998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.979998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.979998 (E_RNA) where: Base-Base interactions energy: -54.350 where: short stacking energy: -29.204 Base-Backbone interact. energy: -0.239 local terms energy: -56.390375 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -93.518967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.518967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.518967 (E_RNA) where: Base-Base interactions energy: -32.878 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.241 local terms energy: -60.400852 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -9.266 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -102.269648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.269648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.269648 (E_RNA) where: Base-Base interactions energy: -47.439 where: short stacking energy: -40.917 Base-Backbone interact. energy: 0.552 local terms energy: -55.382947 where: bonds (distance) C4'-P energy: -6.368 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -91.564200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.564200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.564200 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -26.996 Base-Backbone interact. energy: 0.379 local terms energy: -55.918707 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -81.373267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.373267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.373267 (E_RNA) where: Base-Base interactions energy: -29.290 where: short stacking energy: -28.498 Base-Backbone interact. energy: -0.183 local terms energy: -51.899638 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -233.853463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.853463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.853463 (E_RNA) where: Base-Base interactions energy: -157.715 where: short stacking energy: -52.801 Base-Backbone interact. energy: -0.560 local terms energy: -75.577758 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -9.480 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: 81 Temperature: 0.950000 Total energy: -226.587340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.587340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.587340 (E_RNA) where: Base-Base interactions energy: -132.536 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.001 local terms energy: -94.050209 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -213.703392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.703392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.703392 (E_RNA) where: Base-Base interactions energy: -125.883 where: short stacking energy: -55.822 Base-Backbone interact. energy: 0.231 local terms energy: -88.051952 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.987 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: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -177.610376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.610376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.610376 (E_RNA) where: Base-Base interactions energy: -97.902 where: short stacking energy: -55.954 Base-Backbone interact. energy: -0.241 local terms energy: -79.467696 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -13.381 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -181.715351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.715351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.715351 (E_RNA) where: Base-Base interactions energy: -108.650 where: short stacking energy: -52.896 Base-Backbone interact. energy: -0.022 local terms energy: -73.043638 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -122.233647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.233647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.233647 (E_RNA) where: Base-Base interactions energy: -64.963 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.180 local terms energy: -57.090800 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -109.668357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.668357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.668357 (E_RNA) where: Base-Base interactions energy: -49.703 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.546 local terms energy: -59.419518 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -2.340 tors. eta vs tors. theta energy: -11.798 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: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -94.395961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.395961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.395961 (E_RNA) where: Base-Base interactions energy: -33.807 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.100 local terms energy: -60.489425 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -6.205 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: 81 Temperature: 1.300000 Total energy: -89.780737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.780737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.780737 (E_RNA) where: Base-Base interactions energy: -34.543 where: short stacking energy: -34.324 Base-Backbone interact. energy: -0.130 local terms energy: -55.107187 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -94.484262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.484262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.484262 (E_RNA) where: Base-Base interactions energy: -40.854 where: short stacking energy: -40.426 Base-Backbone interact. energy: 1.532 local terms energy: -55.162294 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -10.263 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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -224.228796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.228796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.228796 (E_RNA) where: Base-Base interactions energy: -132.638 where: short stacking energy: -66.787 Base-Backbone interact. energy: -0.044 local terms energy: -91.546504 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -218.335955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.335955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.335955 (E_RNA) where: Base-Base interactions energy: -141.424 where: short stacking energy: -53.629 Base-Backbone interact. energy: -0.258 local terms energy: -76.654384 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -212.587276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.587276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.587276 (E_RNA) where: Base-Base interactions energy: -128.576 where: short stacking energy: -56.193 Base-Backbone interact. energy: -0.733 local terms energy: -83.278014 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -188.534234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.534234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.534234 (E_RNA) where: Base-Base interactions energy: -113.691 where: short stacking energy: -44.115 Base-Backbone interact. energy: 0.001 local terms energy: -74.843890 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -191.757638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.757638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.757638 (E_RNA) where: Base-Base interactions energy: -112.991 where: short stacking energy: -54.665 Base-Backbone interact. energy: -0.029 local terms energy: -78.738083 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -108.705928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.705928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.705928 (E_RNA) where: Base-Base interactions energy: -52.620 where: short stacking energy: -42.261 Base-Backbone interact. energy: -0.060 local terms energy: -56.025860 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -8.468 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: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -103.602277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602277 (E_RNA) where: Base-Base interactions energy: -44.601 where: short stacking energy: -37.525 Base-Backbone interact. energy: -0.438 local terms energy: -58.563027 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -10.358 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: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -95.166586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.166586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.166586 (E_RNA) where: Base-Base interactions energy: -34.244 where: short stacking energy: -28.202 Base-Backbone interact. energy: 0.456 local terms energy: -61.378482 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -5.956 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -91.406627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.406627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.406627 (E_RNA) where: Base-Base interactions energy: -34.237 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.494 local terms energy: -56.674912 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -85.041359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.041359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.041359 (E_RNA) where: Base-Base interactions energy: -38.699 where: short stacking energy: -34.233 Base-Backbone interact. energy: -0.223 local terms energy: -46.119289 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: 2.614 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -208.214489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.214489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.214489 (E_RNA) where: Base-Base interactions energy: -125.654 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.149 local terms energy: -82.411894 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -210.194666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.194666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.194666 (E_RNA) where: Base-Base interactions energy: -127.714 where: short stacking energy: -60.994 Base-Backbone interact. energy: -0.419 local terms energy: -82.062293 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -201.266591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.266591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.266591 (E_RNA) where: Base-Base interactions energy: -130.006 where: short stacking energy: -44.160 Base-Backbone interact. energy: -0.523 local terms energy: -70.737656 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -211.356832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.356832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.356832 (E_RNA) where: Base-Base interactions energy: -125.887 where: short stacking energy: -64.504 Base-Backbone interact. energy: -0.005 local terms energy: -85.464883 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -173.144948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.144948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.144948 (E_RNA) where: Base-Base interactions energy: -104.016 where: short stacking energy: -55.657 Base-Backbone interact. energy: -0.209 local terms energy: -68.920007 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -110.003426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.003426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.003426 (E_RNA) where: Base-Base interactions energy: -48.207 where: short stacking energy: -42.197 Base-Backbone interact. energy: 1.745 local terms energy: -63.541036 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -10.928 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -99.376638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.376638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.376638 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -34.693 Base-Backbone interact. energy: -0.270 local terms energy: -60.685928 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -3.438 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: 83 Temperature: 1.250000 Total energy: -91.569022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.569022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.569022 (E_RNA) where: Base-Base interactions energy: -29.590 where: short stacking energy: -29.182 Base-Backbone interact. energy: -0.486 local terms energy: -61.492419 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -0.631 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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -99.535374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.535374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.535374 (E_RNA) where: Base-Base interactions energy: -41.264 where: short stacking energy: -41.264 Base-Backbone interact. energy: -0.231 local terms energy: -58.040451 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -84.149373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.149373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.149373 (E_RNA) where: Base-Base interactions energy: -23.010 where: short stacking energy: -21.225 Base-Backbone interact. energy: -0.859 local terms energy: -60.280563 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -205.710106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.710106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.710106 (E_RNA) where: Base-Base interactions energy: -135.138 where: short stacking energy: -60.007 Base-Backbone interact. energy: -0.625 local terms energy: -69.947031 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -218.737969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.737969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.737969 (E_RNA) where: Base-Base interactions energy: -138.049 where: short stacking energy: -55.965 Base-Backbone interact. energy: -0.294 local terms energy: -80.395191 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -16.504 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: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -203.879117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.879117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.879117 (E_RNA) where: Base-Base interactions energy: -127.135 where: short stacking energy: -51.833 Base-Backbone interact. energy: 1.838 local terms energy: -78.581975 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -202.534676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.534676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.534676 (E_RNA) where: Base-Base interactions energy: -125.991 where: short stacking energy: -68.474 Base-Backbone interact. energy: -0.101 local terms energy: -76.442865 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -20.163 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -178.421257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.421257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.421257 (E_RNA) where: Base-Base interactions energy: -108.666 where: short stacking energy: -51.687 Base-Backbone interact. energy: -0.126 local terms energy: -69.629585 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -116.138377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.138377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.138377 (E_RNA) where: Base-Base interactions energy: -47.557 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.393 local terms energy: -68.188482 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -94.811850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.811850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.811850 (E_RNA) where: Base-Base interactions energy: -33.601 where: short stacking energy: -28.974 Base-Backbone interact. energy: 0.381 local terms energy: -61.591139 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -86.847039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.847039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.847039 (E_RNA) where: Base-Base interactions energy: -33.829 where: short stacking energy: -26.062 Base-Backbone interact. energy: -0.186 local terms energy: -52.832048 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -8.323 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -91.241245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.241245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.241245 (E_RNA) where: Base-Base interactions energy: -39.181 where: short stacking energy: -16.687 Base-Backbone interact. energy: -0.294 local terms energy: -51.766759 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: 2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -80.065546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.065546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.065546 (E_RNA) where: Base-Base interactions energy: -30.183 where: short stacking energy: -24.525 Base-Backbone interact. energy: -0.604 local terms energy: -49.277847 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: 0.023 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: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -218.671051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.671051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.671051 (E_RNA) where: Base-Base interactions energy: -138.649 where: short stacking energy: -68.329 Base-Backbone interact. energy: -1.014 local terms energy: -79.008108 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -221.084021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.084021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.084021 (E_RNA) where: Base-Base interactions energy: -142.343 where: short stacking energy: -68.792 Base-Backbone interact. energy: -0.976 local terms energy: -77.765130 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -194.903654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.903654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.903654 (E_RNA) where: Base-Base interactions energy: -128.165 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.165 local terms energy: -66.573495 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -184.734679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.734679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.734679 (E_RNA) where: Base-Base interactions energy: -115.113 where: short stacking energy: -58.761 Base-Backbone interact. energy: 0.169 local terms energy: -69.791476 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -179.189666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.189666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.189666 (E_RNA) where: Base-Base interactions energy: -106.917 where: short stacking energy: -56.378 Base-Backbone interact. energy: -0.894 local terms energy: -71.379294 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -105.893059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.893059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.893059 (E_RNA) where: Base-Base interactions energy: -41.393 where: short stacking energy: -27.913 Base-Backbone interact. energy: 0.436 local terms energy: -64.935487 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -95.763697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.763697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.763697 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -30.346 Base-Backbone interact. energy: -0.047 local terms energy: -63.402980 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.362 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -85.753465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.753465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.753465 (E_RNA) where: Base-Base interactions energy: -32.033 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.370 local terms energy: -53.350865 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -98.955291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.955291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.955291 (E_RNA) where: Base-Base interactions energy: -35.607 where: short stacking energy: -26.008 Base-Backbone interact. energy: -0.351 local terms energy: -62.997647 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -93.683127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.683127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.683127 (E_RNA) where: Base-Base interactions energy: -33.843 where: short stacking energy: -25.326 Base-Backbone interact. energy: -0.136 local terms energy: -59.704540 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -6.584 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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -240.629755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.629755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.629755 (E_RNA) where: Base-Base interactions energy: -158.777 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.057 local terms energy: -81.796543 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -220.404308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.404308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.404308 (E_RNA) where: Base-Base interactions energy: -135.286 where: short stacking energy: -64.087 Base-Backbone interact. energy: -0.075 local terms energy: -85.043720 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -198.339765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.339765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.339765 (E_RNA) where: Base-Base interactions energy: -114.448 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.062 local terms energy: -83.828885 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -192.073876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.073876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.073876 (E_RNA) where: Base-Base interactions energy: -117.697 where: short stacking energy: -44.419 Base-Backbone interact. energy: -0.120 local terms energy: -74.257606 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -13.241 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -163.280829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.280829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.280829 (E_RNA) where: Base-Base interactions energy: -96.672 where: short stacking energy: -39.993 Base-Backbone interact. energy: -0.035 local terms energy: -66.574154 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -6.763 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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -101.387375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.387375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.387375 (E_RNA) where: Base-Base interactions energy: -43.229 where: short stacking energy: -41.522 Base-Backbone interact. energy: -0.032 local terms energy: -58.127195 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -2.375 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -100.216816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.216816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.216816 (E_RNA) where: Base-Base interactions energy: -37.434 where: short stacking energy: -35.640 Base-Backbone interact. energy: -0.443 local terms energy: -62.339752 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -90.090621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.090621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.090621 (E_RNA) where: Base-Base interactions energy: -31.458 where: short stacking energy: -23.568 Base-Backbone interact. energy: -0.010 local terms energy: -58.622042 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -8.599 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -86.484952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.484952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.484952 (E_RNA) where: Base-Base interactions energy: -37.721 where: short stacking energy: -37.721 Base-Backbone interact. energy: -0.103 local terms energy: -48.660335 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -8.691 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -6.529 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -75.109133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.109133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.109133 (E_RNA) where: Base-Base interactions energy: -38.650 where: short stacking energy: -19.384 Base-Backbone interact. energy: -0.571 local terms energy: -35.887719 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -2.197 tors. eta vs tors. theta energy: 3.986 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: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -246.659129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.659129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.659129 (E_RNA) where: Base-Base interactions energy: -161.487 where: short stacking energy: -67.951 Base-Backbone interact. energy: -0.646 local terms energy: -84.525876 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -19.401 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -223.002761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.002761 (E_RNA) where: Base-Base interactions energy: -138.400 where: short stacking energy: -68.628 Base-Backbone interact. energy: -0.266 local terms energy: -84.337085 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -21.087 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: 87 Temperature: 1.000000 Total energy: -199.094245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.094245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.094245 (E_RNA) where: Base-Base interactions energy: -122.930 where: short stacking energy: -46.799 Base-Backbone interact. energy: -0.035 local terms energy: -76.129563 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -13.032 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -190.786322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.786322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.786322 (E_RNA) where: Base-Base interactions energy: -117.957 where: short stacking energy: -51.454 Base-Backbone interact. energy: -0.394 local terms energy: -72.435323 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -156.024964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.024964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.024964 (E_RNA) where: Base-Base interactions energy: -86.308 where: short stacking energy: -33.066 Base-Backbone interact. energy: -0.093 local terms energy: -69.624311 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -11.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -106.631815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.631815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.631815 (E_RNA) where: Base-Base interactions energy: -45.731 where: short stacking energy: -36.640 Base-Backbone interact. energy: -0.114 local terms energy: -60.787113 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -94.449460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.449460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.449460 (E_RNA) where: Base-Base interactions energy: -34.947 where: short stacking energy: -26.423 Base-Backbone interact. energy: 0.446 local terms energy: -59.949057 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -2.247 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: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -84.704645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.704645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.704645 (E_RNA) where: Base-Base interactions energy: -28.793 where: short stacking energy: -26.348 Base-Backbone interact. energy: -0.692 local terms energy: -55.219885 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -89.174040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.174040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.174040 (E_RNA) where: Base-Base interactions energy: -35.196 where: short stacking energy: -28.116 Base-Backbone interact. energy: -0.406 local terms energy: -53.572073 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -97.857472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.857472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.857472 (E_RNA) where: Base-Base interactions energy: -42.620 where: short stacking energy: -32.756 Base-Backbone interact. energy: 0.346 local terms energy: -55.583319 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -238.094381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.094381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.094381 (E_RNA) where: Base-Base interactions energy: -158.051 where: short stacking energy: -62.315 Base-Backbone interact. energy: -0.436 local terms energy: -79.607073 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -217.038922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.038922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.038922 (E_RNA) where: Base-Base interactions energy: -137.942 where: short stacking energy: -65.350 Base-Backbone interact. energy: -0.198 local terms energy: -78.898854 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -15.858 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -200.534002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.534002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.534002 (E_RNA) where: Base-Base interactions energy: -130.133 where: short stacking energy: -51.098 Base-Backbone interact. energy: -0.608 local terms energy: -69.792587 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -13.707 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: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -195.946964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.946964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.946964 (E_RNA) where: Base-Base interactions energy: -115.077 where: short stacking energy: -51.374 Base-Backbone interact. energy: -0.066 local terms energy: -80.804034 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -13.666 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: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -163.364449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.364449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.364449 (E_RNA) where: Base-Base interactions energy: -99.778 where: short stacking energy: -54.810 Base-Backbone interact. energy: -0.267 local terms energy: -63.319000 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -102.460948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.460948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.460948 (E_RNA) where: Base-Base interactions energy: -39.637 where: short stacking energy: -25.805 Base-Backbone interact. energy: -0.581 local terms energy: -62.243593 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -98.242628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.242628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.242628 (E_RNA) where: Base-Base interactions energy: -47.989 where: short stacking energy: -27.094 Base-Backbone interact. energy: -0.835 local terms energy: -49.418590 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -95.723530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.723530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.723530 (E_RNA) where: Base-Base interactions energy: -36.943 where: short stacking energy: -27.606 Base-Backbone interact. energy: -0.519 local terms energy: -58.261387 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -92.440464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.440464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.440464 (E_RNA) where: Base-Base interactions energy: -42.446 where: short stacking energy: -16.561 Base-Backbone interact. energy: -0.520 local terms energy: -49.474942 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -83.047773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.047773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.047773 (E_RNA) where: Base-Base interactions energy: -23.874 where: short stacking energy: -17.330 Base-Backbone interact. energy: -0.009 local terms energy: -59.164464 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: 3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -239.893065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.893065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.893065 (E_RNA) where: Base-Base interactions energy: -156.799 where: short stacking energy: -62.786 Base-Backbone interact. energy: -0.449 local terms energy: -82.644595 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -212.131686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.131686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.131686 (E_RNA) where: Base-Base interactions energy: -131.711 where: short stacking energy: -54.638 Base-Backbone interact. energy: 0.333 local terms energy: -80.753588 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -201.157793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.157793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.157793 (E_RNA) where: Base-Base interactions energy: -118.512 where: short stacking energy: -53.940 Base-Backbone interact. energy: 0.871 local terms energy: -83.517154 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -19.478 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -195.301832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.301832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.301832 (E_RNA) where: Base-Base interactions energy: -122.659 where: short stacking energy: -67.832 Base-Backbone interact. energy: -0.030 local terms energy: -72.613166 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -17.753 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: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -174.640231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.640231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.640231 (E_RNA) where: Base-Base interactions energy: -100.619 where: short stacking energy: -43.652 Base-Backbone interact. energy: -0.094 local terms energy: -73.926619 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -15.045 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: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -109.491733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.491733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.491733 (E_RNA) where: Base-Base interactions energy: -41.925 where: short stacking energy: -37.474 Base-Backbone interact. energy: -0.086 local terms energy: -67.480949 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -100.037215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.037215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.037215 (E_RNA) where: Base-Base interactions energy: -40.578 where: short stacking energy: -35.974 Base-Backbone interact. energy: -0.040 local terms energy: -59.419012 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -100.438726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.438726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.438726 (E_RNA) where: Base-Base interactions energy: -41.360 where: short stacking energy: -36.534 Base-Backbone interact. energy: 0.670 local terms energy: -59.748395 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -93.783487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.783487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.783487 (E_RNA) where: Base-Base interactions energy: -39.814 where: short stacking energy: -33.138 Base-Backbone interact. energy: -0.158 local terms energy: -53.811850 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -78.384768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.384768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.384768 (E_RNA) where: Base-Base interactions energy: -25.334 where: short stacking energy: -23.254 Base-Backbone interact. energy: -0.088 local terms energy: -52.962894 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -246.154392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.154392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.154392 (E_RNA) where: Base-Base interactions energy: -167.448 where: short stacking energy: -66.349 Base-Backbone interact. energy: 0.249 local terms energy: -78.955619 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -215.674740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.674740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.674740 (E_RNA) where: Base-Base interactions energy: -133.779 where: short stacking energy: -50.026 Base-Backbone interact. energy: -1.271 local terms energy: -80.624054 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -11.228 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -200.163188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.163188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.163188 (E_RNA) where: Base-Base interactions energy: -129.091 where: short stacking energy: -62.310 Base-Backbone interact. energy: -0.024 local terms energy: -71.047842 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -197.508901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.508901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.508901 (E_RNA) where: Base-Base interactions energy: -130.560 where: short stacking energy: -52.341 Base-Backbone interact. energy: -0.077 local terms energy: -66.872466 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -14.539 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -179.984019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.984019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.984019 (E_RNA) where: Base-Base interactions energy: -108.716 where: short stacking energy: -50.112 Base-Backbone interact. energy: -1.393 local terms energy: -69.875607 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -8.667 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -113.552151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.552151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.552151 (E_RNA) where: Base-Base interactions energy: -46.608 where: short stacking energy: -39.077 Base-Backbone interact. energy: -0.204 local terms energy: -66.740034 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -119.356171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.356171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.356171 (E_RNA) where: Base-Base interactions energy: -55.934 where: short stacking energy: -44.327 Base-Backbone interact. energy: -0.660 local terms energy: -62.762796 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -9.954 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: 90 Temperature: 1.250000 Total energy: -86.561859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.561859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.561859 (E_RNA) where: Base-Base interactions energy: -28.469 where: short stacking energy: -24.452 Base-Backbone interact. energy: 0.179 local terms energy: -58.272118 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -87.065066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.065066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.065066 (E_RNA) where: Base-Base interactions energy: -28.926 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.088 local terms energy: -58.050988 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: 2.279 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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -88.425382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.425382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.425382 (E_RNA) where: Base-Base interactions energy: -28.464 where: short stacking energy: -25.258 Base-Backbone interact. energy: -0.401 local terms energy: -59.560754 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -243.938896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.938896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.938896 (E_RNA) where: Base-Base interactions energy: -164.431 where: short stacking energy: -67.390 Base-Backbone interact. energy: -0.831 local terms energy: -78.676655 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -215.902092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.902092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.902092 (E_RNA) where: Base-Base interactions energy: -139.510 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.235 local terms energy: -76.157455 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -15.143 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -206.294416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.294416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.294416 (E_RNA) where: Base-Base interactions energy: -126.060 where: short stacking energy: -64.098 Base-Backbone interact. energy: -0.021 local terms energy: -80.213162 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -19.390 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: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -177.590521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.590521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.590521 (E_RNA) where: Base-Base interactions energy: -108.518 where: short stacking energy: -42.240 Base-Backbone interact. energy: -1.545 local terms energy: -67.527942 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -6.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -191.745452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.745452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.745452 (E_RNA) where: Base-Base interactions energy: -117.407 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.629 local terms energy: -73.709403 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -119.403486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.403486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.403486 (E_RNA) where: Base-Base interactions energy: -55.765 where: short stacking energy: -42.771 Base-Backbone interact. energy: 0.804 local terms energy: -64.442663 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -138.891312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.891312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.891312 (E_RNA) where: Base-Base interactions energy: -71.214 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.150 local terms energy: -67.527278 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -11.062 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -101.828291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.828291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.828291 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -40.778 Base-Backbone interact. energy: -0.026 local terms energy: -61.024234 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -11.425 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -81.902722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.902722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.902722 (E_RNA) where: Base-Base interactions energy: -29.137 where: short stacking energy: -28.260 Base-Backbone interact. energy: -0.351 local terms energy: -52.414238 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -6.596 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: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -82.597757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.597757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.597757 (E_RNA) where: Base-Base interactions energy: -26.442 where: short stacking energy: -26.442 Base-Backbone interact. energy: -0.053 local terms energy: -56.102566 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -7.710 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: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -222.077688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.077688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.077688 (E_RNA) where: Base-Base interactions energy: -142.644 where: short stacking energy: -58.889 Base-Backbone interact. energy: -0.516 local terms energy: -78.917672 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -13.906 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -237.330992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.330992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.330992 (E_RNA) where: Base-Base interactions energy: -157.881 where: short stacking energy: -63.042 Base-Backbone interact. energy: 0.905 local terms energy: -80.354821 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -191.840648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.840648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.840648 (E_RNA) where: Base-Base interactions energy: -115.174 where: short stacking energy: -55.386 Base-Backbone interact. energy: -0.069 local terms energy: -76.596971 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -22.957 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -184.417807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.417807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.417807 (E_RNA) where: Base-Base interactions energy: -108.533 where: short stacking energy: -66.356 Base-Backbone interact. energy: -0.171 local terms energy: -75.713577 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -178.243816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.243816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.243816 (E_RNA) where: Base-Base interactions energy: -98.892 where: short stacking energy: -50.033 Base-Backbone interact. energy: 0.062 local terms energy: -79.413552 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -15.525 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -154.643763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.643763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.643763 (E_RNA) where: Base-Base interactions energy: -86.570 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.175 local terms energy: -67.898787 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -145.844510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.844510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.844510 (E_RNA) where: Base-Base interactions energy: -89.121 where: short stacking energy: -44.350 Base-Backbone interact. energy: -0.164 local terms energy: -56.560138 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -88.169029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.169029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.169029 (E_RNA) where: Base-Base interactions energy: -29.420 where: short stacking energy: -19.166 Base-Backbone interact. energy: -0.131 local terms energy: -58.617187 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -91.474199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.474199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.474199 (E_RNA) where: Base-Base interactions energy: -38.427 where: short stacking energy: -31.816 Base-Backbone interact. energy: -0.263 local terms energy: -52.784456 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -6.924 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -80.694845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.694845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.694845 (E_RNA) where: Base-Base interactions energy: -24.127 where: short stacking energy: -24.272 Base-Backbone interact. energy: 0.008 local terms energy: -56.575969 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -221.653606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.653606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.653606 (E_RNA) where: Base-Base interactions energy: -140.265 where: short stacking energy: -62.971 Base-Backbone interact. energy: -0.189 local terms energy: -81.199476 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -228.073803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.073803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.073803 (E_RNA) where: Base-Base interactions energy: -146.489 where: short stacking energy: -63.238 Base-Backbone interact. energy: -0.866 local terms energy: -80.719246 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -191.141391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.141391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.141391 (E_RNA) where: Base-Base interactions energy: -109.747 where: short stacking energy: -52.738 Base-Backbone interact. energy: -0.074 local terms energy: -81.319841 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -188.937589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.937589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.937589 (E_RNA) where: Base-Base interactions energy: -126.168 where: short stacking energy: -47.487 Base-Backbone interact. energy: -0.446 local terms energy: -62.324214 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -174.591756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.591756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.591756 (E_RNA) where: Base-Base interactions energy: -98.425 where: short stacking energy: -49.685 Base-Backbone interact. energy: -0.295 local terms energy: -75.871054 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -12.415 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -145.741889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.741889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.741889 (E_RNA) where: Base-Base interactions energy: -74.859 where: short stacking energy: -34.175 Base-Backbone interact. energy: -0.265 local terms energy: -70.617230 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -8.632 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -137.769568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.769568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.769568 (E_RNA) where: Base-Base interactions energy: -69.035 where: short stacking energy: -40.226 Base-Backbone interact. energy: -0.009 local terms energy: -68.725842 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -96.109851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.109851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.109851 (E_RNA) where: Base-Base interactions energy: -32.432 where: short stacking energy: -32.432 Base-Backbone interact. energy: 0.849 local terms energy: -64.527210 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -3.748 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: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -103.277370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.277370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.277370 (E_RNA) where: Base-Base interactions energy: -39.558 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.093 local terms energy: -63.626509 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -14.429 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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -72.927225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.927225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.927225 (E_RNA) where: Base-Base interactions energy: -15.822 where: short stacking energy: -14.413 Base-Backbone interact. energy: -0.192 local terms energy: -56.913176 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: 4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -244.673822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.673822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.673822 (E_RNA) where: Base-Base interactions energy: -161.658 where: short stacking energy: -65.172 Base-Backbone interact. energy: 0.397 local terms energy: -83.412833 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -17.621 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: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -215.142294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.142294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.142294 (E_RNA) where: Base-Base interactions energy: -136.927 where: short stacking energy: -60.687 Base-Backbone interact. energy: -1.024 local terms energy: -77.191794 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -178.320461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.320461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.320461 (E_RNA) where: Base-Base interactions energy: -108.732 where: short stacking energy: -49.395 Base-Backbone interact. energy: -0.345 local terms energy: -69.243569 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -9.394 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -196.693559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.693559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.693559 (E_RNA) where: Base-Base interactions energy: -118.562 where: short stacking energy: -49.371 Base-Backbone interact. energy: -0.063 local terms energy: -78.068215 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -163.736710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.736710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.736710 (E_RNA) where: Base-Base interactions energy: -100.677 where: short stacking energy: -37.748 Base-Backbone interact. energy: -0.078 local terms energy: -62.981170 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -148.808225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.808225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.808225 (E_RNA) where: Base-Base interactions energy: -84.431 where: short stacking energy: -44.548 Base-Backbone interact. energy: -0.157 local terms energy: -64.220943 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -130.874813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.874813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.874813 (E_RNA) where: Base-Base interactions energy: -79.007 where: short stacking energy: -45.493 Base-Backbone interact. energy: -1.353 local terms energy: -50.515068 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -9.437 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -1.114 tors. eta vs tors. theta energy: -12.146 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: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -111.905314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.905314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.905314 (E_RNA) where: Base-Base interactions energy: -57.650 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.377 local terms energy: -53.878410 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -0.766 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -90.485092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.485092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.485092 (E_RNA) where: Base-Base interactions energy: -39.396 where: short stacking energy: -28.217 Base-Backbone interact. energy: -0.358 local terms energy: -50.730455 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -93.168902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.168902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.168902 (E_RNA) where: Base-Base interactions energy: -30.256 where: short stacking energy: -30.256 Base-Backbone interact. energy: -0.088 local terms energy: -62.824701 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -238.306990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.306990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.306990 (E_RNA) where: Base-Base interactions energy: -150.110 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.734 local terms energy: -87.462403 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -207.933484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.933484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.933484 (E_RNA) where: Base-Base interactions energy: -133.342 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.301 local terms energy: -74.290864 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -204.234608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.234608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.234608 (E_RNA) where: Base-Base interactions energy: -115.634 where: short stacking energy: -64.427 Base-Backbone interact. energy: -0.157 local terms energy: -88.443061 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -189.789408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.789408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.789408 (E_RNA) where: Base-Base interactions energy: -120.922 where: short stacking energy: -59.434 Base-Backbone interact. energy: -0.116 local terms energy: -68.752072 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -12.236 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -145.202858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.202858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.202858 (E_RNA) where: Base-Base interactions energy: -75.872 where: short stacking energy: -41.177 Base-Backbone interact. energy: -0.096 local terms energy: -69.235415 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -128.549406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.549406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.549406 (E_RNA) where: Base-Base interactions energy: -73.060 where: short stacking energy: -37.661 Base-Backbone interact. energy: -0.178 local terms energy: -55.311178 where: bonds (distance) C4'-P energy: -9.197 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -100.847850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.847850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.847850 (E_RNA) where: Base-Base interactions energy: -52.158 where: short stacking energy: -34.531 Base-Backbone interact. energy: 1.569 local terms energy: -50.258292 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: 0.654 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: 95 Temperature: 1.250000 Total energy: -82.032061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.032061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.032061 (E_RNA) where: Base-Base interactions energy: -42.293 where: short stacking energy: -14.057 Base-Backbone interact. energy: -0.230 local terms energy: -39.509389 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: 6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -82.505653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.505653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.505653 (E_RNA) where: Base-Base interactions energy: -23.336 where: short stacking energy: -23.405 Base-Backbone interact. energy: 0.536 local terms energy: -59.705622 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -8.892 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -93.565912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.565912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.565912 (E_RNA) where: Base-Base interactions energy: -32.979 where: short stacking energy: -30.828 Base-Backbone interact. energy: -0.666 local terms energy: -59.920674 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -217.737685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.737685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.737685 (E_RNA) where: Base-Base interactions energy: -141.138 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.426 local terms energy: -76.174452 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -14.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -211.174943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.174943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.174943 (E_RNA) where: Base-Base interactions energy: -125.017 where: short stacking energy: -52.556 Base-Backbone interact. energy: -0.220 local terms energy: -85.937814 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -15.930 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -202.628415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.628415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.628415 (E_RNA) where: Base-Base interactions energy: -121.195 where: short stacking energy: -54.093 Base-Backbone interact. energy: -0.131 local terms energy: -81.301790 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -16.007 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: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -218.515782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.515782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.515782 (E_RNA) where: Base-Base interactions energy: -137.390 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.334 local terms energy: -80.792172 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -176.375173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.375173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.375173 (E_RNA) where: Base-Base interactions energy: -100.251 where: short stacking energy: -50.499 Base-Backbone interact. energy: -0.225 local terms energy: -75.899799 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -158.950065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.950065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.950065 (E_RNA) where: Base-Base interactions energy: -81.791 where: short stacking energy: -42.325 Base-Backbone interact. energy: -0.072 local terms energy: -77.086701 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -11.505 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -94.471255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.471255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.471255 (E_RNA) where: Base-Base interactions energy: -34.036 where: short stacking energy: -29.863 Base-Backbone interact. energy: -0.184 local terms energy: -60.251111 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -94.784944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.784944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.784944 (E_RNA) where: Base-Base interactions energy: -29.614 where: short stacking energy: -27.828 Base-Backbone interact. energy: -0.626 local terms energy: -64.545395 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -7.910 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: 96 Temperature: 1.300000 Total energy: -92.271078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.271078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.271078 (E_RNA) where: Base-Base interactions energy: -28.241 where: short stacking energy: -25.190 Base-Backbone interact. energy: -0.502 local terms energy: -63.528050 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -1.674 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -80.947508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.947508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.947508 (E_RNA) where: Base-Base interactions energy: -28.748 where: short stacking energy: -26.677 Base-Backbone interact. energy: -0.014 local terms energy: -52.185421 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -6.009 flat angles P-C4'-P energy: -7.893 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -235.100044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.100044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.100044 (E_RNA) where: Base-Base interactions energy: -153.122 where: short stacking energy: -71.602 Base-Backbone interact. energy: -0.504 local terms energy: -81.473544 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -206.572743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.572743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.572743 (E_RNA) where: Base-Base interactions energy: -133.483 where: short stacking energy: -60.799 Base-Backbone interact. energy: 0.785 local terms energy: -73.874731 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -11.668 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: 97 Temperature: 1.000000 Total energy: -205.714744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.714744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.714744 (E_RNA) where: Base-Base interactions energy: -123.346 where: short stacking energy: -56.322 Base-Backbone interact. energy: 0.409 local terms energy: -82.778138 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -19.273 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -225.626172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.626172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.626172 (E_RNA) where: Base-Base interactions energy: -146.816 where: short stacking energy: -68.193 Base-Backbone interact. energy: -0.565 local terms energy: -78.244338 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -8.577 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: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -193.925507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.925507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.925507 (E_RNA) where: Base-Base interactions energy: -121.222 where: short stacking energy: -59.205 Base-Backbone interact. energy: -0.277 local terms energy: -72.426452 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -160.577025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.577025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.577025 (E_RNA) where: Base-Base interactions energy: -89.540 where: short stacking energy: -39.020 Base-Backbone interact. energy: -0.012 local terms energy: -71.024938 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -7.827 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: 97 Temperature: 1.200000 Total energy: -106.732405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.732405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.732405 (E_RNA) where: Base-Base interactions energy: -42.301 where: short stacking energy: -33.272 Base-Backbone interact. energy: -0.271 local terms energy: -64.159902 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -89.794991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.794991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.794991 (E_RNA) where: Base-Base interactions energy: -31.081 where: short stacking energy: -24.053 Base-Backbone interact. energy: 0.337 local terms energy: -59.051475 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -97.596607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.596607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.596607 (E_RNA) where: Base-Base interactions energy: -43.658 where: short stacking energy: -36.539 Base-Backbone interact. energy: -0.036 local terms energy: -53.903344 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -2.617 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -89.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.092095 (E_RNA) where: Base-Base interactions energy: -33.511 where: short stacking energy: -31.995 Base-Backbone interact. energy: -0.193 local terms energy: -55.388748 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -240.756635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.756635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.756635 (E_RNA) where: Base-Base interactions energy: -153.492 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.372 local terms energy: -86.892520 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -211.664013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.664013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.664013 (E_RNA) where: Base-Base interactions energy: -141.086 where: short stacking energy: -55.794 Base-Backbone interact. energy: 1.459 local terms energy: -72.036696 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -10.186 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -197.097785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.097785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.097785 (E_RNA) where: Base-Base interactions energy: -111.378 where: short stacking energy: -54.578 Base-Backbone interact. energy: -0.120 local terms energy: -85.599248 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -191.770578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.770578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.770578 (E_RNA) where: Base-Base interactions energy: -117.326 where: short stacking energy: -63.256 Base-Backbone interact. energy: -0.844 local terms energy: -73.600783 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -183.022322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.022322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.022322 (E_RNA) where: Base-Base interactions energy: -102.397 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.546 local terms energy: -80.079377 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -152.857758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.857758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.857758 (E_RNA) where: Base-Base interactions energy: -74.434 where: short stacking energy: -47.787 Base-Backbone interact. energy: -0.263 local terms energy: -78.160924 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -14.251 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: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -91.895076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.895076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.895076 (E_RNA) where: Base-Base interactions energy: -33.728 where: short stacking energy: -22.839 Base-Backbone interact. energy: 1.703 local terms energy: -59.870105 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -2.987 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -107.998057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.998057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.998057 (E_RNA) where: Base-Base interactions energy: -46.049 where: short stacking energy: -27.735 Base-Backbone interact. energy: 0.519 local terms energy: -62.468136 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -92.150705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.150705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.150705 (E_RNA) where: Base-Base interactions energy: -31.909 where: short stacking energy: -23.965 Base-Backbone interact. energy: 0.225 local terms energy: -60.465957 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -87.594634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.594634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.594634 (E_RNA) where: Base-Base interactions energy: -24.327 where: short stacking energy: -20.664 Base-Backbone interact. energy: -0.092 local terms energy: -63.176323 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -13.766 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -240.528702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.528702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.528702 (E_RNA) where: Base-Base interactions energy: -159.949 where: short stacking energy: -66.932 Base-Backbone interact. energy: -0.400 local terms energy: -80.180663 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -204.895973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.895973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.895973 (E_RNA) where: Base-Base interactions energy: -124.676 where: short stacking energy: -59.472 Base-Backbone interact. energy: 0.964 local terms energy: -81.184213 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -16.572 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -202.251350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.251350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.251350 (E_RNA) where: Base-Base interactions energy: -121.621 where: short stacking energy: -53.374 Base-Backbone interact. energy: -0.518 local terms energy: -80.112638 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -185.407756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.407756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.407756 (E_RNA) where: Base-Base interactions energy: -111.737 where: short stacking energy: -50.197 Base-Backbone interact. energy: -0.585 local terms energy: -73.085959 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -10.907 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: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -201.643824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.643824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.643824 (E_RNA) where: Base-Base interactions energy: -135.357 where: short stacking energy: -52.805 Base-Backbone interact. energy: 0.164 local terms energy: -66.451386 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -16.885 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -155.230259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.230259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.230259 (E_RNA) where: Base-Base interactions energy: -90.505 where: short stacking energy: -48.798 Base-Backbone interact. energy: -0.064 local terms energy: -64.660639 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -13.134 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -92.021456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.021456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.021456 (E_RNA) where: Base-Base interactions energy: -28.712 where: short stacking energy: -28.712 Base-Backbone interact. energy: -0.135 local terms energy: -63.174105 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -3.044 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -102.359123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.359123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.359123 (E_RNA) where: Base-Base interactions energy: -44.964 where: short stacking energy: -30.211 Base-Backbone interact. energy: -0.150 local terms energy: -57.244804 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -6.068 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -82.279509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.279509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.279509 (E_RNA) where: Base-Base interactions energy: -24.729 where: short stacking energy: -24.014 Base-Backbone interact. energy: 0.116 local terms energy: -57.666573 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -1.156 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: 99 Temperature: 1.350000 Total energy: -80.969741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.969741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.969741 (E_RNA) where: Base-Base interactions energy: -27.306 where: short stacking energy: -17.318 Base-Backbone interact. energy: 0.181 local terms energy: -53.844546 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -1.399 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: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -239.140901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.140901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.140901 (E_RNA) where: Base-Base interactions energy: -162.019 where: short stacking energy: -69.322 Base-Backbone interact. energy: 0.423 local terms energy: -77.544647 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -204.673800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.673800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.673800 (E_RNA) where: Base-Base interactions energy: -124.949 where: short stacking energy: -60.524 Base-Backbone interact. energy: 0.211 local terms energy: -79.935762 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -200.117560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.117560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.117560 (E_RNA) where: Base-Base interactions energy: -124.833 where: short stacking energy: -59.345 Base-Backbone interact. energy: -1.364 local terms energy: -73.921140 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -10.797 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -202.875146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.875146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.875146 (E_RNA) where: Base-Base interactions energy: -114.357 where: short stacking energy: -76.610 Base-Backbone interact. energy: -0.075 local terms energy: -88.443003 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -206.976216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.976216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.976216 (E_RNA) where: Base-Base interactions energy: -125.576 where: short stacking energy: -50.292 Base-Backbone interact. energy: -0.071 local terms energy: -81.329497 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -176.094274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.094274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.094274 (E_RNA) where: Base-Base interactions energy: -107.175 where: short stacking energy: -49.315 Base-Backbone interact. energy: -0.230 local terms energy: -68.689238 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -15.653 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -107.845288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.845288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.845288 (E_RNA) where: Base-Base interactions energy: -46.213 where: short stacking energy: -27.731 Base-Backbone interact. energy: -0.559 local terms energy: -61.073265 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -13.857 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) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -98.327696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.327696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.327696 (E_RNA) where: Base-Base interactions energy: -41.748 where: short stacking energy: -23.663 Base-Backbone interact. energy: -1.083 local terms energy: -55.496204 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -79.840744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.840744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.840744 (E_RNA) where: Base-Base interactions energy: -24.129 where: short stacking energy: -19.806 Base-Backbone interact. energy: -0.181 local terms energy: -55.531145 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: 2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -88.106442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.106442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.106442 (E_RNA) where: Base-Base interactions energy: -38.982 where: short stacking energy: -27.748 Base-Backbone interact. energy: -0.110 local terms energy: -49.014999 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -6.767 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -240.777409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.777409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.777409 (E_RNA) where: Base-Base interactions energy: -150.944 where: short stacking energy: -63.492 Base-Backbone interact. energy: -0.345 local terms energy: -89.488038 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -18.934 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: 101 Temperature: 0.950000 Total energy: -216.302076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.302076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.302076 (E_RNA) where: Base-Base interactions energy: -141.714 where: short stacking energy: -67.954 Base-Backbone interact. energy: -0.027 local terms energy: -74.561175 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -202.705404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.705404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.705404 (E_RNA) where: Base-Base interactions energy: -129.782 where: short stacking energy: -57.966 Base-Backbone interact. energy: -0.240 local terms energy: -72.682567 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -14.286 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -225.393079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.393079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.393079 (E_RNA) where: Base-Base interactions energy: -144.033 where: short stacking energy: -57.017 Base-Backbone interact. energy: -0.133 local terms energy: -81.227188 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -14.942 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -189.547536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.547536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.547536 (E_RNA) where: Base-Base interactions energy: -108.740 where: short stacking energy: -46.027 Base-Backbone interact. energy: -0.602 local terms energy: -80.205013 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -20.928 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: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -110.355520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.355520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.355520 (E_RNA) where: Base-Base interactions energy: -48.915 where: short stacking energy: -39.217 Base-Backbone interact. energy: -0.353 local terms energy: -61.088077 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -143.269180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.269180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.269180 (E_RNA) where: Base-Base interactions energy: -74.207 where: short stacking energy: -41.094 Base-Backbone interact. energy: -0.429 local terms energy: -68.633512 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -95.562756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.562756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.562756 (E_RNA) where: Base-Base interactions energy: -28.880 where: short stacking energy: -28.880 Base-Backbone interact. energy: -0.131 local terms energy: -66.551521 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -94.703065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.703065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.703065 (E_RNA) where: Base-Base interactions energy: -31.841 where: short stacking energy: -32.616 Base-Backbone interact. energy: 0.246 local terms energy: -63.108319 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -5.915 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: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -89.492343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.492343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.492343 (E_RNA) where: Base-Base interactions energy: -36.234 where: short stacking energy: -26.120 Base-Backbone interact. energy: -0.911 local terms energy: -52.347079 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -244.063959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.063959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.063959 (E_RNA) where: Base-Base interactions energy: -154.941 where: short stacking energy: -65.725 Base-Backbone interact. energy: 0.296 local terms energy: -89.419470 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -199.305214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.305214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.305214 (E_RNA) where: Base-Base interactions energy: -128.815 where: short stacking energy: -55.814 Base-Backbone interact. energy: -0.193 local terms energy: -70.296778 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -11.326 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -225.108144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.108144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.108144 (E_RNA) where: Base-Base interactions energy: -148.938 where: short stacking energy: -64.097 Base-Backbone interact. energy: 0.293 local terms energy: -76.463304 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -181.619264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.619264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.619264 (E_RNA) where: Base-Base interactions energy: -112.422 where: short stacking energy: -48.825 Base-Backbone interact. energy: 1.761 local terms energy: -70.958044 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -12.869 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: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -171.063318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.063318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.063318 (E_RNA) where: Base-Base interactions energy: -114.429 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.014 local terms energy: -56.620050 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -12.070 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -111.039757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.039757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.039757 (E_RNA) where: Base-Base interactions energy: -51.037 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.396 local terms energy: -59.606364 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -1.030 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -145.443194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.443194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.443194 (E_RNA) where: Base-Base interactions energy: -86.364 where: short stacking energy: -36.270 Base-Backbone interact. energy: -1.566 local terms energy: -57.512837 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -92.896387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.896387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.896387 (E_RNA) where: Base-Base interactions energy: -36.309 where: short stacking energy: -28.316 Base-Backbone interact. energy: -0.301 local terms energy: -56.287109 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -0.182 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -78.407499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.407499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.407499 (E_RNA) where: Base-Base interactions energy: -30.550 where: short stacking energy: -26.089 Base-Backbone interact. energy: -0.154 local terms energy: -47.703692 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: 2.845 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -90.191107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.191107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.191107 (E_RNA) where: Base-Base interactions energy: -27.987 where: short stacking energy: -26.196 Base-Backbone interact. energy: -0.041 local terms energy: -62.163075 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -254.600240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.600240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.600240 (E_RNA) where: Base-Base interactions energy: -163.916 where: short stacking energy: -72.241 Base-Backbone interact. energy: -0.363 local terms energy: -90.321317 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -21.637 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -241.263164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.263164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.263164 (E_RNA) where: Base-Base interactions energy: -166.223 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.249 local terms energy: -74.791735 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -205.405587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.405587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.405587 (E_RNA) where: Base-Base interactions energy: -125.848 where: short stacking energy: -61.784 Base-Backbone interact. energy: -0.440 local terms energy: -79.117434 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -179.486348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.486348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.486348 (E_RNA) where: Base-Base interactions energy: -100.716 where: short stacking energy: -47.022 Base-Backbone interact. energy: -0.002 local terms energy: -78.768725 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -12.442 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -180.732993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.732993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.732993 (E_RNA) where: Base-Base interactions energy: -103.438 where: short stacking energy: -47.882 Base-Backbone interact. energy: -1.909 local terms energy: -75.385677 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -93.943518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.943518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.943518 (E_RNA) where: Base-Base interactions energy: -39.896 where: short stacking energy: -27.653 Base-Backbone interact. energy: 0.150 local terms energy: -54.197893 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -2.989 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -91.018621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.018621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.018621 (E_RNA) where: Base-Base interactions energy: -29.484 where: short stacking energy: -26.157 Base-Backbone interact. energy: -0.545 local terms energy: -60.989922 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -9.642 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: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -98.340431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.340431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.340431 (E_RNA) where: Base-Base interactions energy: -41.287 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.883 local terms energy: -56.171084 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -4.254 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -83.426396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.426396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.426396 (E_RNA) where: Base-Base interactions energy: -26.142 where: short stacking energy: -24.834 Base-Backbone interact. energy: -0.249 local terms energy: -57.035631 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -0.964 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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -81.624839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.624839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.624839 (E_RNA) where: Base-Base interactions energy: -24.232 where: short stacking energy: -23.074 Base-Backbone interact. energy: -0.146 local terms energy: -57.246302 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -254.539665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.539665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.539665 (E_RNA) where: Base-Base interactions energy: -165.663 where: short stacking energy: -78.265 Base-Backbone interact. energy: -0.195 local terms energy: -88.682061 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -233.792102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.792102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.792102 (E_RNA) where: Base-Base interactions energy: -158.572 where: short stacking energy: -58.931 Base-Backbone interact. energy: -0.398 local terms energy: -74.822843 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -15.425 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -220.197317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.197317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.197317 (E_RNA) where: Base-Base interactions energy: -135.725 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.013 local terms energy: -84.459298 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -168.043348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.043348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.043348 (E_RNA) where: Base-Base interactions energy: -93.317 where: short stacking energy: -58.345 Base-Backbone interact. energy: -0.003 local terms energy: -74.723120 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -12.525 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -111.233799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.233799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.233799 (E_RNA) where: Base-Base interactions energy: -50.172 where: short stacking energy: -37.626 Base-Backbone interact. energy: 0.929 local terms energy: -61.990205 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -167.056535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.056535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.056535 (E_RNA) where: Base-Base interactions energy: -105.436 where: short stacking energy: -43.641 Base-Backbone interact. energy: -0.537 local terms energy: -61.082698 where: bonds (distance) C4'-P energy: -5.424 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -128.187423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.187423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.187423 (E_RNA) where: Base-Base interactions energy: -65.899 where: short stacking energy: -24.334 Base-Backbone interact. energy: -0.440 local terms energy: -61.848009 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -1.134 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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -92.004650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.004650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.004650 (E_RNA) where: Base-Base interactions energy: -34.047 where: short stacking energy: -26.388 Base-Backbone interact. energy: 0.435 local terms energy: -58.392438 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -76.220848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.220848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.220848 (E_RNA) where: Base-Base interactions energy: -26.833 where: short stacking energy: -26.645 Base-Backbone interact. energy: -0.448 local terms energy: -48.939616 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: 1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -75.974380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.974380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.974380 (E_RNA) where: Base-Base interactions energy: -28.594 where: short stacking energy: -18.221 Base-Backbone interact. energy: -0.572 local terms energy: -46.807809 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: 4.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -250.774471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.774471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.774471 (E_RNA) where: Base-Base interactions energy: -166.439 where: short stacking energy: -67.751 Base-Backbone interact. energy: -0.445 local terms energy: -83.890430 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -231.905137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.905137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.905137 (E_RNA) where: Base-Base interactions energy: -153.224 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.312 local terms energy: -78.368847 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -198.870124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.870124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.870124 (E_RNA) where: Base-Base interactions energy: -113.687 where: short stacking energy: -55.941 Base-Backbone interact. energy: -0.372 local terms energy: -84.811046 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -20.210 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -175.332794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.332794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.332794 (E_RNA) where: Base-Base interactions energy: -91.330 where: short stacking energy: -52.759 Base-Backbone interact. energy: -0.041 local terms energy: -83.961779 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -114.637798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.637798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.637798 (E_RNA) where: Base-Base interactions energy: -50.628 where: short stacking energy: -47.801 Base-Backbone interact. energy: 0.284 local terms energy: -64.293671 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -182.953569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.953569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.953569 (E_RNA) where: Base-Base interactions energy: -110.119 where: short stacking energy: -51.780 Base-Backbone interact. energy: -0.260 local terms energy: -72.574786 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -12.857 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -95.557742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.557742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.557742 (E_RNA) where: Base-Base interactions energy: -43.136 where: short stacking energy: -29.398 Base-Backbone interact. energy: -0.355 local terms energy: -52.066749 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -91.628566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.628566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.628566 (E_RNA) where: Base-Base interactions energy: -39.191 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.099 local terms energy: -52.339357 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -90.673379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.673379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.673379 (E_RNA) where: Base-Base interactions energy: -43.086 where: short stacking energy: -33.651 Base-Backbone interact. energy: 0.237 local terms energy: -47.824046 where: bonds (distance) C4'-P energy: -6.799 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -81.374742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.374742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.374742 (E_RNA) where: Base-Base interactions energy: -33.281 where: short stacking energy: -26.352 Base-Backbone interact. energy: -0.196 local terms energy: -47.897860 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -251.402981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.402981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.402981 (E_RNA) where: Base-Base interactions energy: -164.116 where: short stacking energy: -73.409 Base-Backbone interact. energy: -0.259 local terms energy: -87.028152 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -24.504 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -233.887553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.887553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.887553 (E_RNA) where: Base-Base interactions energy: -146.648 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.294 local terms energy: -86.945485 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -18.917 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -211.561124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.561124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.561124 (E_RNA) where: Base-Base interactions energy: -137.378 where: short stacking energy: -62.614 Base-Backbone interact. energy: 0.482 local terms energy: -74.664846 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -15.601 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: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -187.224444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.224444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.224444 (E_RNA) where: Base-Base interactions energy: -106.553 where: short stacking energy: -57.303 Base-Backbone interact. energy: -0.019 local terms energy: -80.651904 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -195.462295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.462295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.462295 (E_RNA) where: Base-Base interactions energy: -119.555 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.012 local terms energy: -75.896066 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -124.443110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.443110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.443110 (E_RNA) where: Base-Base interactions energy: -62.183 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.024 local terms energy: -62.235848 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -9.473 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -97.501361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.501361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.501361 (E_RNA) where: Base-Base interactions energy: -47.360 where: short stacking energy: -47.360 Base-Backbone interact. energy: -0.051 local terms energy: -50.090384 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -6.727 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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -87.816559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.816559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.816559 (E_RNA) where: Base-Base interactions energy: -36.608 where: short stacking energy: -27.056 Base-Backbone interact. energy: -1.061 local terms energy: -50.147086 where: bonds (distance) C4'-P energy: -7.313 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -5.803 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -89.289457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.289457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.289457 (E_RNA) where: Base-Base interactions energy: -32.424 where: short stacking energy: -27.074 Base-Backbone interact. energy: 0.815 local terms energy: -57.680639 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -5.336 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -79.534385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.534385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.534385 (E_RNA) where: Base-Base interactions energy: -36.220 where: short stacking energy: -24.301 Base-Backbone interact. energy: 0.041 local terms energy: -43.354750 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: 4.387 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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -248.181741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.181741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.181741 (E_RNA) where: Base-Base interactions energy: -164.513 where: short stacking energy: -73.350 Base-Backbone interact. energy: -0.514 local terms energy: -83.154278 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -220.155104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.155104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.155104 (E_RNA) where: Base-Base interactions energy: -132.430 where: short stacking energy: -74.970 Base-Backbone interact. energy: 0.009 local terms energy: -87.734038 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -224.081601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.081601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.081601 (E_RNA) where: Base-Base interactions energy: -140.561 where: short stacking energy: -59.124 Base-Backbone interact. energy: -0.249 local terms energy: -83.271729 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -179.268719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.268719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.268719 (E_RNA) where: Base-Base interactions energy: -106.926 where: short stacking energy: -53.620 Base-Backbone interact. energy: -0.054 local terms energy: -72.288656 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -176.827536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.827536 (E_RNA) where: Base-Base interactions energy: -98.821 where: short stacking energy: -53.162 Base-Backbone interact. energy: -0.449 local terms energy: -77.557680 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -173.666298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.666298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.666298 (E_RNA) where: Base-Base interactions energy: -106.685 where: short stacking energy: -39.765 Base-Backbone interact. energy: -0.291 local terms energy: -66.690835 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -108.138734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.138734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.138734 (E_RNA) where: Base-Base interactions energy: -43.222 where: short stacking energy: -32.901 Base-Backbone interact. energy: -0.472 local terms energy: -64.444053 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -9.098 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -104.383113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.383113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.383113 (E_RNA) where: Base-Base interactions energy: -37.595 where: short stacking energy: -37.595 Base-Backbone interact. energy: -0.023 local terms energy: -66.765676 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -12.492 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -84.850158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.850158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.850158 (E_RNA) where: Base-Base interactions energy: -26.893 where: short stacking energy: -25.911 Base-Backbone interact. energy: -0.273 local terms energy: -57.683766 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -77.416957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.416957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.416957 (E_RNA) where: Base-Base interactions energy: -27.411 where: short stacking energy: -25.567 Base-Backbone interact. energy: -0.290 local terms energy: -49.716345 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -223.463657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.463657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.463657 (E_RNA) where: Base-Base interactions energy: -141.886 where: short stacking energy: -77.474 Base-Backbone interact. energy: -0.004 local terms energy: -81.573703 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -20.177 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -230.498704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.498704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.498704 (E_RNA) where: Base-Base interactions energy: -150.095 where: short stacking energy: -66.623 Base-Backbone interact. energy: -0.556 local terms energy: -79.847338 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -215.767728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.767728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.767728 (E_RNA) where: Base-Base interactions energy: -138.378 where: short stacking energy: -52.079 Base-Backbone interact. energy: -0.292 local terms energy: -77.097828 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -180.952758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.952758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.952758 (E_RNA) where: Base-Base interactions energy: -112.375 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.158 local terms energy: -68.419922 where: bonds (distance) C4'-P energy: -8.755 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -155.129935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.129935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.129935 (E_RNA) where: Base-Base interactions energy: -89.807 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.153 local terms energy: -65.169624 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -10.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -157.566460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.566460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.566460 (E_RNA) where: Base-Base interactions energy: -80.613 where: short stacking energy: -27.951 Base-Backbone interact. energy: -0.456 local terms energy: -76.497139 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -109.694542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.694542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.694542 (E_RNA) where: Base-Base interactions energy: -43.218 where: short stacking energy: -24.283 Base-Backbone interact. energy: -0.774 local terms energy: -65.702593 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -6.729 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: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -92.809498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.809498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.809498 (E_RNA) where: Base-Base interactions energy: -36.629 where: short stacking energy: -32.873 Base-Backbone interact. energy: -0.342 local terms energy: -55.838320 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -90.762430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.762430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.762430 (E_RNA) where: Base-Base interactions energy: -28.537 where: short stacking energy: -26.639 Base-Backbone interact. energy: -0.064 local terms energy: -62.161467 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -0.636 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -74.410510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.410510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.410510 (E_RNA) where: Base-Base interactions energy: -28.749 where: short stacking energy: -24.642 Base-Backbone interact. energy: -0.188 local terms energy: -45.473365 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -228.668708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.668708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.668708 (E_RNA) where: Base-Base interactions energy: -142.945 where: short stacking energy: -67.546 Base-Backbone interact. energy: 0.510 local terms energy: -86.233848 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -19.510 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: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -234.442122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.442122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.442122 (E_RNA) where: Base-Base interactions energy: -146.182 where: short stacking energy: -66.330 Base-Backbone interact. energy: 0.273 local terms energy: -88.533749 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -231.555183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.555183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.555183 (E_RNA) where: Base-Base interactions energy: -154.994 where: short stacking energy: -60.866 Base-Backbone interact. energy: -0.157 local terms energy: -76.403651 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -194.283668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.283668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.283668 (E_RNA) where: Base-Base interactions energy: -119.334 where: short stacking energy: -57.744 Base-Backbone interact. energy: 0.323 local terms energy: -75.273119 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -175.931397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.931397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.931397 (E_RNA) where: Base-Base interactions energy: -106.159 where: short stacking energy: -58.306 Base-Backbone interact. energy: 0.266 local terms energy: -70.038225 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -109.917835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.917835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.917835 (E_RNA) where: Base-Base interactions energy: -34.941 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.002 local terms energy: -74.975114 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -9.804 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -90.727112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.727112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.727112 (E_RNA) where: Base-Base interactions energy: -35.963 where: short stacking energy: -26.627 Base-Backbone interact. energy: -0.195 local terms energy: -54.569089 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -11.680 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -1.927 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: 109 Temperature: 1.250000 Total energy: -87.993027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.993027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.993027 (E_RNA) where: Base-Base interactions energy: -26.595 where: short stacking energy: -17.941 Base-Backbone interact. energy: -0.207 local terms energy: -61.191441 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -4.483 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -92.479362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.479362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.479362 (E_RNA) where: Base-Base interactions energy: -29.679 where: short stacking energy: -29.679 Base-Backbone interact. energy: -0.095 local terms energy: -62.706005 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -4.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -78.915310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.915310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.915310 (E_RNA) where: Base-Base interactions energy: -19.201 where: short stacking energy: -19.201 Base-Backbone interact. energy: -0.446 local terms energy: -59.267581 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -0.990 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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -230.381642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.381642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.381642 (E_RNA) where: Base-Base interactions energy: -140.817 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.851 local terms energy: -88.713371 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -218.875850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.875850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.875850 (E_RNA) where: Base-Base interactions energy: -141.168 where: short stacking energy: -65.568 Base-Backbone interact. energy: -0.229 local terms energy: -77.478912 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -16.676 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -230.053619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.053619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.053619 (E_RNA) where: Base-Base interactions energy: -146.730 where: short stacking energy: -68.349 Base-Backbone interact. energy: -0.083 local terms energy: -83.240946 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -20.129 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: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -194.949720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.949720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.949720 (E_RNA) where: Base-Base interactions energy: -124.928 where: short stacking energy: -74.716 Base-Backbone interact. energy: -0.056 local terms energy: -69.965775 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -19.254 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: 110 Temperature: 1.100000 Total energy: -176.324798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.324798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.324798 (E_RNA) where: Base-Base interactions energy: -107.408 where: short stacking energy: -44.763 Base-Backbone interact. energy: -0.186 local terms energy: -68.730885 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -10.618 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -113.570916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.570916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.570916 (E_RNA) where: Base-Base interactions energy: -52.540 where: short stacking energy: -50.647 Base-Backbone interact. energy: -0.371 local terms energy: -60.659912 where: bonds (distance) C4'-P energy: -10.089 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -11.070 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -94.118146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.118146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.118146 (E_RNA) where: Base-Base interactions energy: -33.530 where: short stacking energy: -33.530 Base-Backbone interact. energy: -0.218 local terms energy: -60.369436 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -0.655 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -93.650431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.650431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.650431 (E_RNA) where: Base-Base interactions energy: -25.341 where: short stacking energy: -18.500 Base-Backbone interact. energy: -0.132 local terms energy: -68.177311 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -5.440 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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -96.855845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.855845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.855845 (E_RNA) where: Base-Base interactions energy: -36.197 where: short stacking energy: -33.749 Base-Backbone interact. energy: -0.948 local terms energy: -59.710176 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -4.192 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -96.451220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.451220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.451220 (E_RNA) where: Base-Base interactions energy: -39.891 where: short stacking energy: -24.416 Base-Backbone interact. energy: -0.285 local terms energy: -56.275239 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -3.578 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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -220.104983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.104983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.104983 (E_RNA) where: Base-Base interactions energy: -135.374 where: short stacking energy: -59.739 Base-Backbone interact. energy: -0.721 local terms energy: -84.010574 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -215.474281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.474281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.474281 (E_RNA) where: Base-Base interactions energy: -129.697 where: short stacking energy: -57.781 Base-Backbone interact. energy: -0.153 local terms energy: -85.623724 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -15.457 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: 111 Temperature: 1.000000 Total energy: -216.597637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.597637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.597637 (E_RNA) where: Base-Base interactions energy: -144.428 where: short stacking energy: -61.857 Base-Backbone interact. energy: -0.374 local terms energy: -71.796059 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -14.311 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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -190.952812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.952812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.952812 (E_RNA) where: Base-Base interactions energy: -113.398 where: short stacking energy: -61.199 Base-Backbone interact. energy: -0.074 local terms energy: -77.480480 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -181.041871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.041871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.041871 (E_RNA) where: Base-Base interactions energy: -109.747 where: short stacking energy: -51.276 Base-Backbone interact. energy: 0.754 local terms energy: -72.048850 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -102.268545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.268545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.268545 (E_RNA) where: Base-Base interactions energy: -35.969 where: short stacking energy: -32.627 Base-Backbone interact. energy: 1.091 local terms energy: -67.391337 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -102.069169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.069169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.069169 (E_RNA) where: Base-Base interactions energy: -37.396 where: short stacking energy: -36.136 Base-Backbone interact. energy: -0.953 local terms energy: -63.720303 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -99.391355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.391355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.391355 (E_RNA) where: Base-Base interactions energy: -47.181 where: short stacking energy: -34.376 Base-Backbone interact. energy: -0.326 local terms energy: -51.884964 where: bonds (distance) C4'-P energy: -7.528 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -2.247 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -96.785271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.785271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.785271 (E_RNA) where: Base-Base interactions energy: -33.161 where: short stacking energy: -30.122 Base-Backbone interact. energy: -0.082 local terms energy: -63.543025 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -88.329756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.329756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.329756 (E_RNA) where: Base-Base interactions energy: -27.907 where: short stacking energy: -21.891 Base-Backbone interact. energy: -0.203 local terms energy: -60.219550 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -2.157 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: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -237.068236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.068236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.068236 (E_RNA) where: Base-Base interactions energy: -157.390 where: short stacking energy: -67.541 Base-Backbone interact. energy: -0.263 local terms energy: -79.415119 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -204.286819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.286819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.286819 (E_RNA) where: Base-Base interactions energy: -115.224 where: short stacking energy: -52.448 Base-Backbone interact. energy: -0.175 local terms energy: -88.887505 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -202.348791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.348791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.348791 (E_RNA) where: Base-Base interactions energy: -124.462 where: short stacking energy: -65.562 Base-Backbone interact. energy: -0.443 local terms energy: -77.443858 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -181.888744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.888744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.888744 (E_RNA) where: Base-Base interactions energy: -102.144 where: short stacking energy: -51.989 Base-Backbone interact. energy: -0.300 local terms energy: -79.444956 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -13.896 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -174.075924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.075924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.075924 (E_RNA) where: Base-Base interactions energy: -115.795 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.806 local terms energy: -57.475119 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -114.242550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.242550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.242550 (E_RNA) where: Base-Base interactions energy: -48.617 where: short stacking energy: -48.617 Base-Backbone interact. energy: -0.058 local terms energy: -65.567374 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -11.867 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: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -97.511093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.511093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.511093 (E_RNA) where: Base-Base interactions energy: -45.388 where: short stacking energy: -34.353 Base-Backbone interact. energy: -0.167 local terms energy: -51.956078 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -123.412703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.412703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.412703 (E_RNA) where: Base-Base interactions energy: -65.123 where: short stacking energy: -35.427 Base-Backbone interact. energy: 0.006 local terms energy: -58.295232 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -84.938771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.938771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.938771 (E_RNA) where: Base-Base interactions energy: -28.361 where: short stacking energy: -28.361 Base-Backbone interact. energy: -0.658 local terms energy: -55.919273 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -96.945661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.945661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.945661 (E_RNA) where: Base-Base interactions energy: -49.345 where: short stacking energy: -25.507 Base-Backbone interact. energy: -1.887 local terms energy: -45.713405 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -239.890640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.890640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.890640 (E_RNA) where: Base-Base interactions energy: -156.342 where: short stacking energy: -68.226 Base-Backbone interact. energy: -0.237 local terms energy: -83.311574 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -200.266974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.266974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.266974 (E_RNA) where: Base-Base interactions energy: -120.315 where: short stacking energy: -67.296 Base-Backbone interact. energy: -0.094 local terms energy: -79.858000 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -14.215 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -209.660567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.660567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.660567 (E_RNA) where: Base-Base interactions energy: -123.295 where: short stacking energy: -68.353 Base-Backbone interact. energy: 0.259 local terms energy: -86.624314 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -189.876049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.876049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.876049 (E_RNA) where: Base-Base interactions energy: -113.240 where: short stacking energy: -56.830 Base-Backbone interact. energy: -0.492 local terms energy: -76.144376 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -181.994893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.994893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.994893 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -58.899 Base-Backbone interact. energy: -0.165 local terms energy: -73.918472 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -15.567 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: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -110.351797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.351797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.351797 (E_RNA) where: Base-Base interactions energy: -50.249 where: short stacking energy: -31.379 Base-Backbone interact. energy: -0.212 local terms energy: -59.890807 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -97.350731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.350731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.350731 (E_RNA) where: Base-Base interactions energy: -46.001 where: short stacking energy: -32.879 Base-Backbone interact. energy: -1.253 local terms energy: -50.096160 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -118.751758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.751758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.751758 (E_RNA) where: Base-Base interactions energy: -63.179 where: short stacking energy: -31.720 Base-Backbone interact. energy: 0.165 local terms energy: -55.737820 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -95.957306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.957306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.957306 (E_RNA) where: Base-Base interactions energy: -41.515 where: short stacking energy: -37.222 Base-Backbone interact. energy: -0.212 local terms energy: -54.230877 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -6.726 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -85.214706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.214706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.214706 (E_RNA) where: Base-Base interactions energy: -50.913 where: short stacking energy: -25.011 Base-Backbone interact. energy: -0.498 local terms energy: -33.803463 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -3.751 tors. eta vs tors. theta energy: 2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -244.990425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.990425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.990425 (E_RNA) where: Base-Base interactions energy: -163.559 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.942 local terms energy: -80.489405 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -18.609 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -209.233357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.233357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.233357 (E_RNA) where: Base-Base interactions energy: -126.832 where: short stacking energy: -55.665 Base-Backbone interact. energy: 0.043 local terms energy: -82.444076 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -197.301897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.301897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.301897 (E_RNA) where: Base-Base interactions energy: -115.002 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.222 local terms energy: -82.077730 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -193.229170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.229170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.229170 (E_RNA) where: Base-Base interactions energy: -117.753 where: short stacking energy: -57.103 Base-Backbone interact. energy: -0.020 local terms energy: -75.456058 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -195.081343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.081343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.081343 (E_RNA) where: Base-Base interactions energy: -127.822 where: short stacking energy: -54.742 Base-Backbone interact. energy: 1.929 local terms energy: -69.188737 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -97.362977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.362977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.362977 (E_RNA) where: Base-Base interactions energy: -35.683 where: short stacking energy: -27.776 Base-Backbone interact. energy: -0.279 local terms energy: -61.400663 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -3.384 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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -98.563433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.563433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.563433 (E_RNA) where: Base-Base interactions energy: -40.851 where: short stacking energy: -33.378 Base-Backbone interact. energy: -0.712 local terms energy: -56.999770 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: 0.499 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: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -116.575549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.575549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.575549 (E_RNA) where: Base-Base interactions energy: -62.156 where: short stacking energy: -39.698 Base-Backbone interact. energy: -1.623 local terms energy: -52.796571 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -7.205 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -93.942799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.942799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.942799 (E_RNA) where: Base-Base interactions energy: -38.612 where: short stacking energy: -29.765 Base-Backbone interact. energy: -0.098 local terms energy: -55.233334 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -78.038600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.038600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.038600 (E_RNA) where: Base-Base interactions energy: -37.365 where: short stacking energy: -28.341 Base-Backbone interact. energy: 1.119 local terms energy: -41.791814 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -243.540056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.540056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.540056 (E_RNA) where: Base-Base interactions energy: -161.244 where: short stacking energy: -62.807 Base-Backbone interact. energy: -0.242 local terms energy: -82.054019 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -192.740537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.740537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.740537 (E_RNA) where: Base-Base interactions energy: -115.529 where: short stacking energy: -50.501 Base-Backbone interact. energy: -0.681 local terms energy: -76.530360 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -12.742 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -210.678900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.678900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.678900 (E_RNA) where: Base-Base interactions energy: -130.996 where: short stacking energy: -65.930 Base-Backbone interact. energy: 0.241 local terms energy: -79.924304 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -7.862 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -204.422976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.422976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.422976 (E_RNA) where: Base-Base interactions energy: -127.000 where: short stacking energy: -56.822 Base-Backbone interact. energy: 1.167 local terms energy: -78.590360 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -12.826 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: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -179.747473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.747473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.747473 (E_RNA) where: Base-Base interactions energy: -107.334 where: short stacking energy: -47.837 Base-Backbone interact. energy: -0.700 local terms energy: -71.713470 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -93.053222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.053222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.053222 (E_RNA) where: Base-Base interactions energy: -31.357 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.936 local terms energy: -60.760252 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -4.168 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: 115 Temperature: 1.200000 Total energy: -95.562981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.562981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.562981 (E_RNA) where: Base-Base interactions energy: -31.043 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.208 local terms energy: -64.311514 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -103.537603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.537603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.537603 (E_RNA) where: Base-Base interactions energy: -42.853 where: short stacking energy: -33.004 Base-Backbone interact. energy: -0.107 local terms energy: -60.577202 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -88.090334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.090334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.090334 (E_RNA) where: Base-Base interactions energy: -32.607 where: short stacking energy: -30.969 Base-Backbone interact. energy: -0.208 local terms energy: -55.275724 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -9.673 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -83.524648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.524648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.524648 (E_RNA) where: Base-Base interactions energy: -30.941 where: short stacking energy: -30.941 Base-Backbone interact. energy: -0.184 local terms energy: -52.399884 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -211.985113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.985113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.985113 (E_RNA) where: Base-Base interactions energy: -127.664 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.035 local terms energy: -84.285998 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -228.428929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.428929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.428929 (E_RNA) where: Base-Base interactions energy: -146.516 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.187 local terms energy: -81.725935 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -212.392200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.392200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.392200 (E_RNA) where: Base-Base interactions energy: -131.258 where: short stacking energy: -65.852 Base-Backbone interact. energy: -0.060 local terms energy: -81.074224 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -180.479833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.479833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.479833 (E_RNA) where: Base-Base interactions energy: -111.107 where: short stacking energy: -47.641 Base-Backbone interact. energy: -0.110 local terms energy: -69.263244 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -194.991417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.991417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.991417 (E_RNA) where: Base-Base interactions energy: -119.814 where: short stacking energy: -43.526 Base-Backbone interact. energy: -0.177 local terms energy: -75.000157 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -10.111 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -97.046167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.046167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.046167 (E_RNA) where: Base-Base interactions energy: -34.182 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.172 local terms energy: -62.692330 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -105.502410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.502410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.502410 (E_RNA) where: Base-Base interactions energy: -42.831 where: short stacking energy: -28.132 Base-Backbone interact. energy: 1.217 local terms energy: -63.888779 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -0.802 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -100.988166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.988166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.988166 (E_RNA) where: Base-Base interactions energy: -41.684 where: short stacking energy: -41.684 Base-Backbone interact. energy: 1.737 local terms energy: -61.040670 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -83.537105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.537105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.537105 (E_RNA) where: Base-Base interactions energy: -22.915 where: short stacking energy: -22.915 Base-Backbone interact. energy: -0.208 local terms energy: -60.413392 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -82.460432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.460432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.460432 (E_RNA) where: Base-Base interactions energy: -26.567 where: short stacking energy: -26.567 Base-Backbone interact. energy: 1.217 local terms energy: -57.110667 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -216.787873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.787873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.787873 (E_RNA) where: Base-Base interactions energy: -128.298 where: short stacking energy: -56.816 Base-Backbone interact. energy: -0.210 local terms energy: -88.279251 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -209.521782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.521782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.521782 (E_RNA) where: Base-Base interactions energy: -133.080 where: short stacking energy: -70.670 Base-Backbone interact. energy: -0.007 local terms energy: -76.435078 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -223.824759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.824759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.824759 (E_RNA) where: Base-Base interactions energy: -136.993 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.077 local terms energy: -86.755264 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -21.961 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: 117 Temperature: 1.050000 Total energy: -181.320066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.320066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.320066 (E_RNA) where: Base-Base interactions energy: -113.323 where: short stacking energy: -42.972 Base-Backbone interact. energy: -0.535 local terms energy: -67.462280 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -193.088243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.088243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.088243 (E_RNA) where: Base-Base interactions energy: -125.230 where: short stacking energy: -56.889 Base-Backbone interact. energy: 0.773 local terms energy: -68.631221 where: bonds (distance) C4'-P energy: -8.327 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -5.538 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: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -101.292825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.292825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.292825 (E_RNA) where: Base-Base interactions energy: -45.173 where: short stacking energy: -30.888 Base-Backbone interact. energy: -0.195 local terms energy: -55.924878 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -3.396 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: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -101.725049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.725049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.725049 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -40.671 Base-Backbone interact. energy: -0.408 local terms energy: -59.033909 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -88.652401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.652401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.652401 (E_RNA) where: Base-Base interactions energy: -25.533 where: short stacking energy: -26.433 Base-Backbone interact. energy: -0.177 local terms energy: -62.942678 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -98.438077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.438077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.438077 (E_RNA) where: Base-Base interactions energy: -48.480 where: short stacking energy: -28.707 Base-Backbone interact. energy: -0.206 local terms energy: -49.752079 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -81.400321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.400321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.400321 (E_RNA) where: Base-Base interactions energy: -23.540 where: short stacking energy: -22.012 Base-Backbone interact. energy: -0.271 local terms energy: -57.589043 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: 0.552 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: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -211.615163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.615163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.615163 (E_RNA) where: Base-Base interactions energy: -130.608 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.082 local terms energy: -80.924594 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -14.678 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -214.979609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.979609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.979609 (E_RNA) where: Base-Base interactions energy: -133.300 where: short stacking energy: -65.160 Base-Backbone interact. energy: -0.187 local terms energy: -81.492738 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -236.321595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.321595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.321595 (E_RNA) where: Base-Base interactions energy: -154.517 where: short stacking energy: -66.436 Base-Backbone interact. energy: -0.479 local terms energy: -81.325826 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -16.101 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -185.191594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.191594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.191594 (E_RNA) where: Base-Base interactions energy: -112.357 where: short stacking energy: -49.708 Base-Backbone interact. energy: 0.128 local terms energy: -72.963380 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -191.290192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.290192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.290192 (E_RNA) where: Base-Base interactions energy: -115.327 where: short stacking energy: -51.253 Base-Backbone interact. energy: -0.444 local terms energy: -75.518595 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -107.141914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.141914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.141914 (E_RNA) where: Base-Base interactions energy: -44.869 where: short stacking energy: -38.327 Base-Backbone interact. energy: -2.181 local terms energy: -60.091829 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -12.272 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -112.136599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.136599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.136599 (E_RNA) where: Base-Base interactions energy: -41.794 where: short stacking energy: -41.794 Base-Backbone interact. energy: 0.913 local terms energy: -71.255100 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -92.923502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.923502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.923502 (E_RNA) where: Base-Base interactions energy: -32.682 where: short stacking energy: -31.159 Base-Backbone interact. energy: 0.233 local terms energy: -60.474648 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -7.149 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: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -86.133185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.133185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.133185 (E_RNA) where: Base-Base interactions energy: -21.069 where: short stacking energy: -21.069 Base-Backbone interact. energy: -0.091 local terms energy: -64.972815 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -98.825561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.825561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.825561 (E_RNA) where: Base-Base interactions energy: -38.893 where: short stacking energy: -24.748 Base-Backbone interact. energy: -0.976 local terms energy: -58.956049 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -7.077 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -207.150522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.150522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.150522 (E_RNA) where: Base-Base interactions energy: -119.931 where: short stacking energy: -58.261 Base-Backbone interact. energy: -0.007 local terms energy: -87.212262 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -18.290 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -253.466503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.466503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.466503 (E_RNA) where: Base-Base interactions energy: -169.614 where: short stacking energy: -72.628 Base-Backbone interact. energy: -0.390 local terms energy: -83.462954 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -209.195797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.195797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.195797 (E_RNA) where: Base-Base interactions energy: -125.984 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.183 local terms energy: -83.028972 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -19.642 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -202.503677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.503677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.503677 (E_RNA) where: Base-Base interactions energy: -121.558 where: short stacking energy: -59.711 Base-Backbone interact. energy: -0.106 local terms energy: -80.839884 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -188.324380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.324380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.324380 (E_RNA) where: Base-Base interactions energy: -113.366 where: short stacking energy: -59.171 Base-Backbone interact. energy: -0.067 local terms energy: -74.891608 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -116.258369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.258369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.258369 (E_RNA) where: Base-Base interactions energy: -40.216 where: short stacking energy: -28.753 Base-Backbone interact. energy: -0.192 local terms energy: -75.850469 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -15.605 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: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -110.265744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.265744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.265744 (E_RNA) where: Base-Base interactions energy: -51.707 where: short stacking energy: -50.143 Base-Backbone interact. energy: -0.293 local terms energy: -58.265240 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -9.726 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: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -90.104820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.104820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.104820 (E_RNA) where: Base-Base interactions energy: -35.108 where: short stacking energy: -23.340 Base-Backbone interact. energy: -0.032 local terms energy: -54.965351 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -91.802329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.802329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.802329 (E_RNA) where: Base-Base interactions energy: -28.772 where: short stacking energy: -27.604 Base-Backbone interact. energy: -0.142 local terms energy: -62.887486 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -8.547 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -83.257981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.257981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.257981 (E_RNA) where: Base-Base interactions energy: -25.508 where: short stacking energy: -22.670 Base-Backbone interact. energy: -0.396 local terms energy: -57.353732 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -248.369330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.369330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.369330 (E_RNA) where: Base-Base interactions energy: -160.844 where: short stacking energy: -64.177 Base-Backbone interact. energy: -0.485 local terms energy: -87.040628 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -203.969568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.969568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.969568 (E_RNA) where: Base-Base interactions energy: -127.619 where: short stacking energy: -50.764 Base-Backbone interact. energy: -0.214 local terms energy: -76.136429 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -16.420 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: 120 Temperature: 1.000000 Total energy: -207.840114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.840114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.840114 (E_RNA) where: Base-Base interactions energy: -123.296 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.119 local terms energy: -84.425765 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -211.815681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.815681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.815681 (E_RNA) where: Base-Base interactions energy: -134.549 where: short stacking energy: -60.297 Base-Backbone interact. energy: -0.872 local terms energy: -76.394669 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -195.545121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.545121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.545121 (E_RNA) where: Base-Base interactions energy: -125.767 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.392 local terms energy: -69.385935 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -14.794 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -110.917101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.917101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.917101 (E_RNA) where: Base-Base interactions energy: -51.365 where: short stacking energy: -49.310 Base-Backbone interact. energy: 0.780 local terms energy: -60.332612 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -5.825 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: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -105.376403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.376403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.376403 (E_RNA) where: Base-Base interactions energy: -39.602 where: short stacking energy: -39.496 Base-Backbone interact. energy: 0.385 local terms energy: -66.158668 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -5.730 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: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -90.758530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.758530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.758530 (E_RNA) where: Base-Base interactions energy: -28.648 where: short stacking energy: -23.013 Base-Backbone interact. energy: -0.274 local terms energy: -61.836535 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -87.335217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.335217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.335217 (E_RNA) where: Base-Base interactions energy: -29.780 where: short stacking energy: -20.540 Base-Backbone interact. energy: -0.131 local terms energy: -57.424671 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: 1.893 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: 120 Temperature: 1.350000 Total energy: -86.788068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.788068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.788068 (E_RNA) where: Base-Base interactions energy: -26.808 where: short stacking energy: -26.808 Base-Backbone interact. energy: -0.163 local terms energy: -59.817135 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -246.742612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.742612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.742612 (E_RNA) where: Base-Base interactions energy: -163.204 where: short stacking energy: -51.294 Base-Backbone interact. energy: -0.697 local terms energy: -82.841310 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -194.990067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.990067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.990067 (E_RNA) where: Base-Base interactions energy: -122.757 where: short stacking energy: -60.024 Base-Backbone interact. energy: 0.676 local terms energy: -72.909520 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -13.424 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -207.405800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.405800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.405800 (E_RNA) where: Base-Base interactions energy: -133.417 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.993 local terms energy: -72.995618 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -17.931 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: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -208.175494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.175494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.175494 (E_RNA) where: Base-Base interactions energy: -138.553 where: short stacking energy: -68.735 Base-Backbone interact. energy: 1.292 local terms energy: -70.914990 where: bonds (distance) C4'-P energy: -10.880 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -205.934698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.934698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.934698 (E_RNA) where: Base-Base interactions energy: -122.980 where: short stacking energy: -66.839 Base-Backbone interact. energy: -0.909 local terms energy: -82.045995 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -124.379405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.379405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.379405 (E_RNA) where: Base-Base interactions energy: -56.492 where: short stacking energy: -49.169 Base-Backbone interact. energy: 0.587 local terms energy: -68.474162 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -95.644383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.644383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.644383 (E_RNA) where: Base-Base interactions energy: -40.785 where: short stacking energy: -23.400 Base-Backbone interact. energy: -0.705 local terms energy: -54.154730 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -101.489230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.489230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.489230 (E_RNA) where: Base-Base interactions energy: -43.632 where: short stacking energy: -39.193 Base-Backbone interact. energy: -0.029 local terms energy: -57.828075 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -0.714 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -91.647800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.647800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.647800 (E_RNA) where: Base-Base interactions energy: -34.341 where: short stacking energy: -33.135 Base-Backbone interact. energy: -0.102 local terms energy: -57.204755 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -83.667644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.667644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.667644 (E_RNA) where: Base-Base interactions energy: -23.531 where: short stacking energy: -23.531 Base-Backbone interact. energy: -0.109 local terms energy: -60.027254 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -244.533173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.533173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.533173 (E_RNA) where: Base-Base interactions energy: -155.490 where: short stacking energy: -59.267 Base-Backbone interact. energy: 0.584 local terms energy: -89.627502 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -17.674 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -215.209750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.209750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.209750 (E_RNA) where: Base-Base interactions energy: -123.483 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.097 local terms energy: -91.630137 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -219.822136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.822136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.822136 (E_RNA) where: Base-Base interactions energy: -132.478 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.069 local terms energy: -87.275654 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -192.609674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.609674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.609674 (E_RNA) where: Base-Base interactions energy: -114.567 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.046 local terms energy: -77.996904 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -185.524983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.524983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.524983 (E_RNA) where: Base-Base interactions energy: -120.359 where: short stacking energy: -42.118 Base-Backbone interact. energy: 0.677 local terms energy: -65.842619 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -13.207 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -159.796348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.796348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.796348 (E_RNA) where: Base-Base interactions energy: -92.832 where: short stacking energy: -38.309 Base-Backbone interact. energy: -0.619 local terms energy: -66.345485 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -97.653733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.653733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.653733 (E_RNA) where: Base-Base interactions energy: -37.717 where: short stacking energy: -22.658 Base-Backbone interact. energy: -0.105 local terms energy: -59.832124 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -88.746272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.746272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.746272 (E_RNA) where: Base-Base interactions energy: -33.155 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.149 local terms energy: -55.442209 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -82.770773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.770773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.770773 (E_RNA) where: Base-Base interactions energy: -34.541 where: short stacking energy: -34.541 Base-Backbone interact. energy: 0.685 local terms energy: -48.914655 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -1.287 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: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -81.287306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.287306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.287306 (E_RNA) where: Base-Base interactions energy: -30.119 where: short stacking energy: -29.688 Base-Backbone interact. energy: -0.312 local terms energy: -50.856176 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -6.490 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -5.157 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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -239.937792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.937792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.937792 (E_RNA) where: Base-Base interactions energy: -162.897 where: short stacking energy: -69.674 Base-Backbone interact. energy: -0.283 local terms energy: -76.757613 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -18.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -230.314321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.314321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.314321 (E_RNA) where: Base-Base interactions energy: -144.714 where: short stacking energy: -62.047 Base-Backbone interact. energy: -0.145 local terms energy: -85.455425 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -204.574461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.574461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.574461 (E_RNA) where: Base-Base interactions energy: -125.175 where: short stacking energy: -61.997 Base-Backbone interact. energy: 0.442 local terms energy: -79.840793 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -17.121 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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -188.252458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.252458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.252458 (E_RNA) where: Base-Base interactions energy: -117.832 where: short stacking energy: -57.663 Base-Backbone interact. energy: -0.095 local terms energy: -70.325429 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -180.093643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.093643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.093643 (E_RNA) where: Base-Base interactions energy: -114.017 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.099 local terms energy: -65.977861 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -5.252 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -92.903439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.903439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.903439 (E_RNA) where: Base-Base interactions energy: -33.787 where: short stacking energy: -25.184 Base-Backbone interact. energy: -0.093 local terms energy: -59.023199 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -3.236 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: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -90.800245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.800245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.800245 (E_RNA) where: Base-Base interactions energy: -42.727 where: short stacking energy: -31.057 Base-Backbone interact. energy: -0.317 local terms energy: -47.756246 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -9.297 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: 1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -88.972711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.972711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.972711 (E_RNA) where: Base-Base interactions energy: -29.560 where: short stacking energy: -29.548 Base-Backbone interact. energy: -0.058 local terms energy: -59.354247 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -0.093 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: 123 Temperature: 1.300000 Total energy: -93.686411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.686411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.686411 (E_RNA) where: Base-Base interactions energy: -37.231 where: short stacking energy: -35.463 Base-Backbone interact. energy: -0.354 local terms energy: -56.100809 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -6.534 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -86.598098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.598098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.598098 (E_RNA) where: Base-Base interactions energy: -33.633 where: short stacking energy: -33.633 Base-Backbone interact. energy: -0.267 local terms energy: -52.698794 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -0.096 tors. eta vs tors. theta energy: -2.215 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -236.594098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.594098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.594098 (E_RNA) where: Base-Base interactions energy: -146.286 where: short stacking energy: -68.287 Base-Backbone interact. energy: 0.029 local terms energy: -90.336840 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -13.854 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: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -237.863855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.863855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.863855 (E_RNA) where: Base-Base interactions energy: -146.724 where: short stacking energy: -66.590 Base-Backbone interact. energy: 0.079 local terms energy: -91.218398 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -208.640743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.640743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.640743 (E_RNA) where: Base-Base interactions energy: -131.634 where: short stacking energy: -53.787 Base-Backbone interact. energy: 2.794 local terms energy: -79.800185 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -19.619 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -173.831997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.831997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.831997 (E_RNA) where: Base-Base interactions energy: -100.103 where: short stacking energy: -51.447 Base-Backbone interact. energy: -0.348 local terms energy: -73.381140 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -11.952 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: 124 Temperature: 1.100000 Total energy: -185.335516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.335516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.335516 (E_RNA) where: Base-Base interactions energy: -105.154 where: short stacking energy: -52.008 Base-Backbone interact. energy: -0.230 local terms energy: -79.950954 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -16.170 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -105.648196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.648196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.648196 (E_RNA) where: Base-Base interactions energy: -36.223 where: short stacking energy: -35.832 Base-Backbone interact. energy: -0.107 local terms energy: -69.317899 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -98.652864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.652864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.652864 (E_RNA) where: Base-Base interactions energy: -35.660 where: short stacking energy: -35.660 Base-Backbone interact. energy: -0.140 local terms energy: -62.852568 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -10.004 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -100.681076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.681076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.681076 (E_RNA) where: Base-Base interactions energy: -43.064 where: short stacking energy: -21.929 Base-Backbone interact. energy: -0.745 local terms energy: -56.871906 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -77.662798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.662798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.662798 (E_RNA) where: Base-Base interactions energy: -27.141 where: short stacking energy: -23.736 Base-Backbone interact. energy: -0.235 local terms energy: -50.287225 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: 0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -86.347889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.347889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.347889 (E_RNA) where: Base-Base interactions energy: -34.806 where: short stacking energy: -25.442 Base-Backbone interact. energy: 0.573 local terms energy: -52.114970 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -8.020 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: 125 Temperature: 0.900000 Total energy: -213.030352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.030352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.030352 (E_RNA) where: Base-Base interactions energy: -128.993 where: short stacking energy: -63.737 Base-Backbone interact. energy: -0.027 local terms energy: -84.010648 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -16.424 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -216.500470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.500470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.500470 (E_RNA) where: Base-Base interactions energy: -138.885 where: short stacking energy: -70.446 Base-Backbone interact. energy: -0.197 local terms energy: -77.418293 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -14.425 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -226.468256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.468256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.468256 (E_RNA) where: Base-Base interactions energy: -143.335 where: short stacking energy: -65.752 Base-Backbone interact. energy: -0.128 local terms energy: -83.005924 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -11.348 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: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -199.082739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.082739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.082739 (E_RNA) where: Base-Base interactions energy: -119.757 where: short stacking energy: -57.484 Base-Backbone interact. energy: -0.016 local terms energy: -79.309001 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -186.313431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.313431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.313431 (E_RNA) where: Base-Base interactions energy: -113.312 where: short stacking energy: -58.327 Base-Backbone interact. energy: -0.008 local terms energy: -72.994039 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -13.116 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -112.474210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.474210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.474210 (E_RNA) where: Base-Base interactions energy: -54.738 where: short stacking energy: -46.256 Base-Backbone interact. energy: -0.017 local terms energy: -57.719798 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -2.071 tors. eta vs tors. theta energy: -13.547 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -103.255510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.255510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.255510 (E_RNA) where: Base-Base interactions energy: -43.110 where: short stacking energy: -40.746 Base-Backbone interact. energy: -0.404 local terms energy: -59.741404 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -89.299463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.299463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.299463 (E_RNA) where: Base-Base interactions energy: -37.436 where: short stacking energy: -32.777 Base-Backbone interact. energy: -0.449 local terms energy: -51.415134 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -7.919 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -81.018692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.018692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.018692 (E_RNA) where: Base-Base interactions energy: -29.559 where: short stacking energy: -23.616 Base-Backbone interact. energy: 1.880 local terms energy: -53.339418 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -77.834124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.834124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.834124 (E_RNA) where: Base-Base interactions energy: -22.399 where: short stacking energy: -8.912 Base-Backbone interact. energy: -0.346 local terms energy: -55.089098 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: 2.194 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: 126 Temperature: 0.900000 Total energy: -215.332436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.332436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.332436 (E_RNA) where: Base-Base interactions energy: -132.649 where: short stacking energy: -67.378 Base-Backbone interact. energy: -0.298 local terms energy: -82.385376 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -214.337969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.337969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.337969 (E_RNA) where: Base-Base interactions energy: -137.207 where: short stacking energy: -66.698 Base-Backbone interact. energy: -0.094 local terms energy: -77.036947 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -238.583616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.583616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.583616 (E_RNA) where: Base-Base interactions energy: -155.053 where: short stacking energy: -71.975 Base-Backbone interact. energy: 2.043 local terms energy: -85.573703 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -23.244 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -199.487706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.487706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.487706 (E_RNA) where: Base-Base interactions energy: -120.160 where: short stacking energy: -52.341 Base-Backbone interact. energy: -0.047 local terms energy: -79.281160 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -213.085472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.085472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.085472 (E_RNA) where: Base-Base interactions energy: -127.802 where: short stacking energy: -69.206 Base-Backbone interact. energy: -0.002 local terms energy: -85.281084 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -20.615 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -109.084185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.084185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.084185 (E_RNA) where: Base-Base interactions energy: -47.841 where: short stacking energy: -35.849 Base-Backbone interact. energy: -0.141 local terms energy: -61.102700 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -95.414973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.414973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.414973 (E_RNA) where: Base-Base interactions energy: -28.291 where: short stacking energy: -27.552 Base-Backbone interact. energy: -0.423 local terms energy: -66.700652 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -97.457683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.457683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.457683 (E_RNA) where: Base-Base interactions energy: -38.990 where: short stacking energy: -29.753 Base-Backbone interact. energy: -0.686 local terms energy: -57.782035 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -88.144571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.144571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.144571 (E_RNA) where: Base-Base interactions energy: -36.590 where: short stacking energy: -29.572 Base-Backbone interact. energy: 0.064 local terms energy: -51.618692 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -9.314 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -85.219814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.219814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.219814 (E_RNA) where: Base-Base interactions energy: -30.022 where: short stacking energy: -30.022 Base-Backbone interact. energy: -0.253 local terms energy: -54.945437 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -6.700 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -212.075792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.075792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.075792 (E_RNA) where: Base-Base interactions energy: -129.251 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.029 local terms energy: -82.795647 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -235.935264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.935264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.935264 (E_RNA) where: Base-Base interactions energy: -146.699 where: short stacking energy: -66.600 Base-Backbone interact. energy: -0.133 local terms energy: -89.103087 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -210.265274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.265274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.265274 (E_RNA) where: Base-Base interactions energy: -140.278 where: short stacking energy: -73.438 Base-Backbone interact. energy: -0.056 local terms energy: -69.931383 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -8.595 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -188.169058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.169058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.169058 (E_RNA) where: Base-Base interactions energy: -114.043 where: short stacking energy: -51.415 Base-Backbone interact. energy: -0.709 local terms energy: -73.416995 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -13.797 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: 127 Temperature: 1.100000 Total energy: -188.841389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.841389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.841389 (E_RNA) where: Base-Base interactions energy: -127.067 where: short stacking energy: -49.518 Base-Backbone interact. energy: -0.107 local terms energy: -61.667500 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -11.719 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: 127 Temperature: 1.150000 Total energy: -138.782337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.782337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.782337 (E_RNA) where: Base-Base interactions energy: -77.879 where: short stacking energy: -43.149 Base-Backbone interact. energy: -0.135 local terms energy: -60.768967 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -9.287 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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -97.690357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.690357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.690357 (E_RNA) where: Base-Base interactions energy: -37.144 where: short stacking energy: -32.174 Base-Backbone interact. energy: 0.158 local terms energy: -60.703643 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -92.618940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.618940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.618940 (E_RNA) where: Base-Base interactions energy: -30.701 where: short stacking energy: -25.968 Base-Backbone interact. energy: -0.218 local terms energy: -61.700624 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -98.223194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.223194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.223194 (E_RNA) where: Base-Base interactions energy: -39.571 where: short stacking energy: -30.639 Base-Backbone interact. energy: -0.410 local terms energy: -58.243067 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: 3.036 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: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -79.391058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.391058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.391058 (E_RNA) where: Base-Base interactions energy: -23.254 where: short stacking energy: -19.749 Base-Backbone interact. energy: -0.166 local terms energy: -55.971662 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -223.188059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.188059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.188059 (E_RNA) where: Base-Base interactions energy: -147.865 where: short stacking energy: -65.152 Base-Backbone interact. energy: -0.127 local terms energy: -75.195553 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -210.750618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.750618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.750618 (E_RNA) where: Base-Base interactions energy: -123.419 where: short stacking energy: -64.683 Base-Backbone interact. energy: -0.102 local terms energy: -87.229179 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -206.214693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.214693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.214693 (E_RNA) where: Base-Base interactions energy: -129.425 where: short stacking energy: -55.661 Base-Backbone interact. energy: -0.065 local terms energy: -76.724216 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -15.813 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -191.446829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.446829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.446829 (E_RNA) where: Base-Base interactions energy: -113.631 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.131 local terms energy: -77.684946 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -195.634384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.634384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.634384 (E_RNA) where: Base-Base interactions energy: -121.533 where: short stacking energy: -60.319 Base-Backbone interact. energy: -0.025 local terms energy: -74.076623 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -99.564469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.564469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.564469 (E_RNA) where: Base-Base interactions energy: -39.199 where: short stacking energy: -30.915 Base-Backbone interact. energy: -0.565 local terms energy: -59.800213 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -109.673558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.673558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.673558 (E_RNA) where: Base-Base interactions energy: -41.506 where: short stacking energy: -37.864 Base-Backbone interact. energy: -0.371 local terms energy: -67.796123 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -8.836 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -89.936701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.936701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.936701 (E_RNA) where: Base-Base interactions energy: -24.478 where: short stacking energy: -24.478 Base-Backbone interact. energy: 0.060 local terms energy: -65.519060 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -11.312 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -84.818815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.818815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.818815 (E_RNA) where: Base-Base interactions energy: -23.609 where: short stacking energy: -19.241 Base-Backbone interact. energy: -0.160 local terms energy: -61.049867 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -80.121049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.121049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.121049 (E_RNA) where: Base-Base interactions energy: -27.507 where: short stacking energy: -17.059 Base-Backbone interact. energy: -0.353 local terms energy: -52.260719 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: 1.086 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: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -227.890915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.890915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.890915 (E_RNA) where: Base-Base interactions energy: -146.738 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.440 local terms energy: -80.712725 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -210.732776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.732776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.732776 (E_RNA) where: Base-Base interactions energy: -130.151 where: short stacking energy: -68.431 Base-Backbone interact. energy: 0.146 local terms energy: -80.728539 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -19.115 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: 129 Temperature: 1.000000 Total energy: -207.104323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.104323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.104323 (E_RNA) where: Base-Base interactions energy: -129.058 where: short stacking energy: -51.971 Base-Backbone interact. energy: -0.355 local terms energy: -77.691609 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -15.133 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -182.768874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.768874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.768874 (E_RNA) where: Base-Base interactions energy: -102.870 where: short stacking energy: -54.821 Base-Backbone interact. energy: -0.090 local terms energy: -79.809290 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -14.503 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: 129 Temperature: 1.100000 Total energy: -194.617398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.617398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.617398 (E_RNA) where: Base-Base interactions energy: -113.534 where: short stacking energy: -64.480 Base-Backbone interact. energy: -0.011 local terms energy: -81.072307 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -16.224 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: 129 Temperature: 1.150000 Total energy: -113.436986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.436986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.436986 (E_RNA) where: Base-Base interactions energy: -51.558 where: short stacking energy: -41.998 Base-Backbone interact. energy: -0.111 local terms energy: -61.768130 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -101.589687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.589687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.589687 (E_RNA) where: Base-Base interactions energy: -42.675 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.026 local terms energy: -58.887912 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -8.446 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -90.865558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.865558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.865558 (E_RNA) where: Base-Base interactions energy: -33.800 where: short stacking energy: -18.840 Base-Backbone interact. energy: -0.332 local terms energy: -56.733713 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: 3.228 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: 129 Temperature: 1.300000 Total energy: -82.728482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.728482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.728482 (E_RNA) where: Base-Base interactions energy: -32.484 where: short stacking energy: -32.484 Base-Backbone interact. energy: -0.224 local terms energy: -50.020309 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -0.667 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -86.479019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.479019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.479019 (E_RNA) where: Base-Base interactions energy: -37.667 where: short stacking energy: -26.090 Base-Backbone interact. energy: -0.110 local terms energy: -48.701618 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: 1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -235.925760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.925760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.925760 (E_RNA) where: Base-Base interactions energy: -152.704 where: short stacking energy: -64.236 Base-Backbone interact. energy: -0.112 local terms energy: -83.109319 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -203.212575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.212575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.212575 (E_RNA) where: Base-Base interactions energy: -129.152 where: short stacking energy: -52.321 Base-Backbone interact. energy: 0.835 local terms energy: -74.895285 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -17.604 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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -206.692697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.692697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.692697 (E_RNA) where: Base-Base interactions energy: -133.685 where: short stacking energy: -57.778 Base-Backbone interact. energy: -0.140 local terms energy: -72.868504 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -167.608179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.608179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.608179 (E_RNA) where: Base-Base interactions energy: -101.203 where: short stacking energy: -47.933 Base-Backbone interact. energy: -1.241 local terms energy: -65.164424 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -10.804 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: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -194.196190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.196190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.196190 (E_RNA) where: Base-Base interactions energy: -115.349 where: short stacking energy: -61.415 Base-Backbone interact. energy: 0.196 local terms energy: -79.043280 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -12.897 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: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -95.610325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.610325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.610325 (E_RNA) where: Base-Base interactions energy: -27.977 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.003 local terms energy: -67.630712 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -7.244 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -101.496576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.496576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.496576 (E_RNA) where: Base-Base interactions energy: -40.562 where: short stacking energy: -35.326 Base-Backbone interact. energy: 2.096 local terms energy: -63.030672 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -97.636860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.636860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.636860 (E_RNA) where: Base-Base interactions energy: -36.436 where: short stacking energy: -29.860 Base-Backbone interact. energy: -0.422 local terms energy: -60.778902 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -93.418753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.418753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.418753 (E_RNA) where: Base-Base interactions energy: -33.099 where: short stacking energy: -27.936 Base-Backbone interact. energy: -0.226 local terms energy: -60.093565 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -92.921111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.921111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.921111 (E_RNA) where: Base-Base interactions energy: -26.868 where: short stacking energy: -26.868 Base-Backbone interact. energy: -0.056 local terms energy: -65.997261 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -5.664 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: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -243.126599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.126599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.126599 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -69.432 Base-Backbone interact. energy: -0.396 local terms energy: -80.598510 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -223.993103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.993103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.993103 (E_RNA) where: Base-Base interactions energy: -138.342 where: short stacking energy: -55.265 Base-Backbone interact. energy: -1.482 local terms energy: -84.169433 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -209.820707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.820707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.820707 (E_RNA) where: Base-Base interactions energy: -135.022 where: short stacking energy: -66.397 Base-Backbone interact. energy: -0.121 local terms energy: -74.678019 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -15.154 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: 131 Temperature: 1.050000 Total energy: -194.219353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.219353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.219353 (E_RNA) where: Base-Base interactions energy: -116.907 where: short stacking energy: -58.773 Base-Backbone interact. energy: -0.032 local terms energy: -77.280374 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -166.992155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.992155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.992155 (E_RNA) where: Base-Base interactions energy: -98.097 where: short stacking energy: -52.534 Base-Backbone interact. energy: -0.267 local terms energy: -68.628245 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -100.515809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.515809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.515809 (E_RNA) where: Base-Base interactions energy: -33.729 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.148 local terms energy: -66.638380 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -94.963679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.963679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.963679 (E_RNA) where: Base-Base interactions energy: -38.226 where: short stacking energy: -30.426 Base-Backbone interact. energy: -0.794 local terms energy: -55.942883 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -95.735320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.735320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.735320 (E_RNA) where: Base-Base interactions energy: -39.648 where: short stacking energy: -29.255 Base-Backbone interact. energy: -2.173 local terms energy: -53.914479 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -5.579 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: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -82.398029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.398029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.398029 (E_RNA) where: Base-Base interactions energy: -27.893 where: short stacking energy: -17.421 Base-Backbone interact. energy: -1.913 local terms energy: -52.591979 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -87.722682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.722682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.722682 (E_RNA) where: Base-Base interactions energy: -31.614 where: short stacking energy: -18.698 Base-Backbone interact. energy: -0.522 local terms energy: -55.587064 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -250.487134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.487134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.487134 (E_RNA) where: Base-Base interactions energy: -164.072 where: short stacking energy: -69.035 Base-Backbone interact. energy: 0.381 local terms energy: -86.796182 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -20.813 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: 132 Temperature: 0.950000 Total energy: -228.865099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.865099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.865099 (E_RNA) where: Base-Base interactions energy: -139.858 where: short stacking energy: -59.644 Base-Backbone interact. energy: 0.027 local terms energy: -89.033314 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -19.832 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: 132 Temperature: 1.000000 Total energy: -215.890308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.890308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.890308 (E_RNA) where: Base-Base interactions energy: -133.294 where: short stacking energy: -52.912 Base-Backbone interact. energy: -0.752 local terms energy: -81.844579 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -15.513 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -192.984698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.984698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.984698 (E_RNA) where: Base-Base interactions energy: -116.297 where: short stacking energy: -59.235 Base-Backbone interact. energy: -0.026 local terms energy: -76.661638 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -169.464426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.464426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.464426 (E_RNA) where: Base-Base interactions energy: -98.106 where: short stacking energy: -50.006 Base-Backbone interact. energy: -0.831 local terms energy: -70.527990 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -105.495518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.495518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.495518 (E_RNA) where: Base-Base interactions energy: -36.028 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.441 local terms energy: -69.026321 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -98.528215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.528215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.528215 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -28.755 Base-Backbone interact. energy: -0.257 local terms energy: -62.175208 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -9.648 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: 132 Temperature: 1.250000 Total energy: -95.213405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.213405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.213405 (E_RNA) where: Base-Base interactions energy: -36.598 where: short stacking energy: -36.598 Base-Backbone interact. energy: -0.362 local terms energy: -58.254036 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -7.105 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: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -82.849978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.849978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.849978 (E_RNA) where: Base-Base interactions energy: -26.635 where: short stacking energy: -18.830 Base-Backbone interact. energy: -0.807 local terms energy: -55.408603 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -85.335308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.335308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.335308 (E_RNA) where: Base-Base interactions energy: -29.816 where: short stacking energy: -26.060 Base-Backbone interact. energy: 0.476 local terms energy: -55.994959 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -232.730326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.730326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.730326 (E_RNA) where: Base-Base interactions energy: -153.480 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.297 local terms energy: -78.952906 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -16.711 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -222.857199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.857199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.857199 (E_RNA) where: Base-Base interactions energy: -142.781 where: short stacking energy: -57.504 Base-Backbone interact. energy: 0.623 local terms energy: -80.698666 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -206.899724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.899724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.899724 (E_RNA) where: Base-Base interactions energy: -131.171 where: short stacking energy: -56.427 Base-Backbone interact. energy: -0.773 local terms energy: -74.955765 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -172.027191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.027191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.027191 (E_RNA) where: Base-Base interactions energy: -106.589 where: short stacking energy: -60.498 Base-Backbone interact. energy: -0.272 local terms energy: -65.166342 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -10.190 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -183.799765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.799765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.799765 (E_RNA) where: Base-Base interactions energy: -114.191 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.162 local terms energy: -69.447325 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -105.926975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.926975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.926975 (E_RNA) where: Base-Base interactions energy: -42.289 where: short stacking energy: -42.289 Base-Backbone interact. energy: -0.151 local terms energy: -63.486808 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -12.758 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -91.092850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.092850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.092850 (E_RNA) where: Base-Base interactions energy: -27.964 where: short stacking energy: -21.324 Base-Backbone interact. energy: -0.074 local terms energy: -63.054845 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -94.743950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.743950 (E_RNA) where: Base-Base interactions energy: -35.015 where: short stacking energy: -22.700 Base-Backbone interact. energy: -0.153 local terms energy: -59.575616 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -87.732181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.732181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.732181 (E_RNA) where: Base-Base interactions energy: -32.437 where: short stacking energy: -25.858 Base-Backbone interact. energy: -0.103 local terms energy: -55.191410 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: 0.664 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: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -83.041876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.041876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.041876 (E_RNA) where: Base-Base interactions energy: -33.236 where: short stacking energy: -26.643 Base-Backbone interact. energy: -0.192 local terms energy: -49.613801 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -3.272 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: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -226.670458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.670458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.670458 (E_RNA) where: Base-Base interactions energy: -137.671 where: short stacking energy: -61.235 Base-Backbone interact. energy: -0.154 local terms energy: -88.845497 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -229.909766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.909766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.909766 (E_RNA) where: Base-Base interactions energy: -155.216 where: short stacking energy: -65.735 Base-Backbone interact. energy: 0.081 local terms energy: -74.775701 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -209.415379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.415379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.415379 (E_RNA) where: Base-Base interactions energy: -136.520 where: short stacking energy: -56.076 Base-Backbone interact. energy: -0.050 local terms energy: -72.845585 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -10.707 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: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -175.485105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.485105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.485105 (E_RNA) where: Base-Base interactions energy: -101.001 where: short stacking energy: -41.738 Base-Backbone interact. energy: -0.390 local terms energy: -74.094334 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -9.916 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -166.317746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.317746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.317746 (E_RNA) where: Base-Base interactions energy: -98.252 where: short stacking energy: -47.704 Base-Backbone interact. energy: -0.902 local terms energy: -67.162919 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -11.102 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -108.052748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.052748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.052748 (E_RNA) where: Base-Base interactions energy: -41.413 where: short stacking energy: -39.308 Base-Backbone interact. energy: -0.153 local terms energy: -66.486190 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -11.077 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: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -101.399795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.399795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.399795 (E_RNA) where: Base-Base interactions energy: -42.767 where: short stacking energy: -32.516 Base-Backbone interact. energy: -0.566 local terms energy: -58.067074 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -90.582411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.582411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.582411 (E_RNA) where: Base-Base interactions energy: -44.787 where: short stacking energy: -33.540 Base-Backbone interact. energy: -1.055 local terms energy: -44.740745 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: 3.772 tors. eta vs tors. theta energy: -6.887 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: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -104.226113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.226113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.226113 (E_RNA) where: Base-Base interactions energy: -49.240 where: short stacking energy: -34.976 Base-Backbone interact. energy: -0.682 local terms energy: -54.303832 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -76.793886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.793886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.793886 (E_RNA) where: Base-Base interactions energy: -28.217 where: short stacking energy: -19.772 Base-Backbone interact. energy: -0.247 local terms energy: -48.329662 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -0.591 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: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -236.936243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.936243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.936243 (E_RNA) where: Base-Base interactions energy: -149.364 where: short stacking energy: -64.005 Base-Backbone interact. energy: -0.085 local terms energy: -87.487440 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -222.587598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.587598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.587598 (E_RNA) where: Base-Base interactions energy: -152.598 where: short stacking energy: -52.947 Base-Backbone interact. energy: 0.488 local terms energy: -70.478185 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -206.043789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.043789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.043789 (E_RNA) where: Base-Base interactions energy: -128.594 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.023 local terms energy: -77.426674 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -15.399 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -185.453572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.453572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.453572 (E_RNA) where: Base-Base interactions energy: -112.274 where: short stacking energy: -43.833 Base-Backbone interact. energy: -0.153 local terms energy: -73.026445 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -160.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.691725 (E_RNA) where: Base-Base interactions energy: -94.611 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.088 local terms energy: -65.993001 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -9.828 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -114.883100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.883100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.883100 (E_RNA) where: Base-Base interactions energy: -60.913 where: short stacking energy: -33.937 Base-Backbone interact. energy: -0.411 local terms energy: -53.559472 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -3.531 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -102.536532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.536532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.536532 (E_RNA) where: Base-Base interactions energy: -42.879 where: short stacking energy: -25.670 Base-Backbone interact. energy: -0.387 local terms energy: -59.270818 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: 0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -101.803392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.803392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.803392 (E_RNA) where: Base-Base interactions energy: -43.250 where: short stacking energy: -40.210 Base-Backbone interact. energy: -0.609 local terms energy: -57.944782 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -15.199 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: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -85.512476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.512476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.512476 (E_RNA) where: Base-Base interactions energy: -30.176 where: short stacking energy: -18.913 Base-Backbone interact. energy: -0.357 local terms energy: -54.979811 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: 1.081 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -86.238248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.238248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.238248 (E_RNA) where: Base-Base interactions energy: -36.290 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.257 local terms energy: -49.691221 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -2.551 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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -243.960758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.960758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.960758 (E_RNA) where: Base-Base interactions energy: -160.855 where: short stacking energy: -56.633 Base-Backbone interact. energy: -1.317 local terms energy: -81.788844 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -243.464428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.464428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.464428 (E_RNA) where: Base-Base interactions energy: -159.469 where: short stacking energy: -79.975 Base-Backbone interact. energy: -0.574 local terms energy: -83.421004 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -19.828 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -211.858792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.858792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.858792 (E_RNA) where: Base-Base interactions energy: -126.488 where: short stacking energy: -55.996 Base-Backbone interact. energy: -1.420 local terms energy: -83.951591 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -17.702 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: 136 Temperature: 1.050000 Total energy: -181.323164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.323164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.323164 (E_RNA) where: Base-Base interactions energy: -112.797 where: short stacking energy: -58.517 Base-Backbone interact. energy: -0.433 local terms energy: -68.093381 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -160.214963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.214963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.214963 (E_RNA) where: Base-Base interactions energy: -91.230 where: short stacking energy: -46.364 Base-Backbone interact. energy: 1.495 local terms energy: -70.479572 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -99.507004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.507004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.507004 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -37.143 Base-Backbone interact. energy: -0.385 local terms energy: -61.979827 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -105.706565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.706565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.706565 (E_RNA) where: Base-Base interactions energy: -43.963 where: short stacking energy: -31.510 Base-Backbone interact. energy: -0.077 local terms energy: -61.666879 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -6.511 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: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -100.512543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.512543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512543 (E_RNA) where: Base-Base interactions energy: -33.382 where: short stacking energy: -28.115 Base-Backbone interact. energy: -0.096 local terms energy: -67.034386 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -83.752076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.752076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.752076 (E_RNA) where: Base-Base interactions energy: -26.309 where: short stacking energy: -25.042 Base-Backbone interact. energy: -0.457 local terms energy: -56.986347 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -79.481620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.481620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.481620 (E_RNA) where: Base-Base interactions energy: -28.640 where: short stacking energy: -24.211 Base-Backbone interact. energy: -0.226 local terms energy: -50.615920 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: 1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -255.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.412136 (E_RNA) where: Base-Base interactions energy: -168.787 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.548 local terms energy: -86.076642 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -17.927 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: 137 Temperature: 0.950000 Total energy: -214.837491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.837491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.837491 (E_RNA) where: Base-Base interactions energy: -138.679 where: short stacking energy: -68.296 Base-Backbone interact. energy: -0.036 local terms energy: -76.122216 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -231.370316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.370316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.370316 (E_RNA) where: Base-Base interactions energy: -146.140 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.410 local terms energy: -84.819777 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -192.340745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.340745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.340745 (E_RNA) where: Base-Base interactions energy: -116.854 where: short stacking energy: -50.295 Base-Backbone interact. energy: -0.101 local terms energy: -75.385693 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -168.756352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.756352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.756352 (E_RNA) where: Base-Base interactions energy: -94.529 where: short stacking energy: -39.748 Base-Backbone interact. energy: -0.335 local terms energy: -73.891780 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -8.982 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -94.697268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.697268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.697268 (E_RNA) where: Base-Base interactions energy: -35.710 where: short stacking energy: -35.446 Base-Backbone interact. energy: 0.055 local terms energy: -59.042330 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -105.658930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.658930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.658930 (E_RNA) where: Base-Base interactions energy: -36.681 where: short stacking energy: -36.681 Base-Backbone interact. energy: -0.065 local terms energy: -68.913448 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -7.773 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: 137 Temperature: 1.250000 Total energy: -90.379467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.379467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.379467 (E_RNA) where: Base-Base interactions energy: -26.988 where: short stacking energy: -21.322 Base-Backbone interact. energy: -0.410 local terms energy: -62.982144 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -5.191 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -82.197567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.197567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.197567 (E_RNA) where: Base-Base interactions energy: -35.644 where: short stacking energy: -33.423 Base-Backbone interact. energy: -0.252 local terms energy: -46.301808 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -2.649 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -74.979623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.979623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.979623 (E_RNA) where: Base-Base interactions energy: -24.277 where: short stacking energy: -23.189 Base-Backbone interact. energy: -0.272 local terms energy: -50.430641 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -230.743340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.743340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.743340 (E_RNA) where: Base-Base interactions energy: -147.074 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.017 local terms energy: -83.652421 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -17.129 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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -235.680945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.680945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.680945 (E_RNA) where: Base-Base interactions energy: -157.367 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.575 local terms energy: -77.738853 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -231.261921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.261921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.261921 (E_RNA) where: Base-Base interactions energy: -152.016 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.200 local terms energy: -79.046282 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -18.611 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -179.156788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.156788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.156788 (E_RNA) where: Base-Base interactions energy: -105.779 where: short stacking energy: -49.229 Base-Backbone interact. energy: -0.143 local terms energy: -73.234963 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -9.019 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: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -183.259972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.259972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.259972 (E_RNA) where: Base-Base interactions energy: -105.920 where: short stacking energy: -47.804 Base-Backbone interact. energy: -0.859 local terms energy: -76.481316 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -106.032790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.032790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.032790 (E_RNA) where: Base-Base interactions energy: -46.686 where: short stacking energy: -45.203 Base-Backbone interact. energy: -0.039 local terms energy: -59.307744 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -97.551208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.551208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.551208 (E_RNA) where: Base-Base interactions energy: -33.540 where: short stacking energy: -23.921 Base-Backbone interact. energy: 2.410 local terms energy: -66.421209 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -5.428 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: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -101.229433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.229433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.229433 (E_RNA) where: Base-Base interactions energy: -48.347 where: short stacking energy: -36.226 Base-Backbone interact. energy: 0.153 local terms energy: -53.034777 where: bonds (distance) C4'-P energy: -6.492 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -92.356579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.356579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.356579 (E_RNA) where: Base-Base interactions energy: -39.111 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.305 local terms energy: -52.940664 where: bonds (distance) C4'-P energy: -5.695 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -84.902602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.902602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.902602 (E_RNA) where: Base-Base interactions energy: -22.543 where: short stacking energy: -21.914 Base-Backbone interact. energy: -0.037 local terms energy: -62.322105 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -6.413 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: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -230.295179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.295179 (E_RNA) where: Base-Base interactions energy: -139.897 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.296 local terms energy: -90.101915 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -241.056132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.056132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.056132 (E_RNA) where: Base-Base interactions energy: -161.029 where: short stacking energy: -58.495 Base-Backbone interact. energy: 0.553 local terms energy: -80.579802 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -222.605081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.605081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.605081 (E_RNA) where: Base-Base interactions energy: -142.228 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.392 local terms energy: -79.985072 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -194.710740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.710740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.710740 (E_RNA) where: Base-Base interactions energy: -114.473 where: short stacking energy: -58.197 Base-Backbone interact. energy: -0.290 local terms energy: -79.948026 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -168.429614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.429614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.429614 (E_RNA) where: Base-Base interactions energy: -93.716 where: short stacking energy: -52.945 Base-Backbone interact. energy: -0.004 local terms energy: -74.709110 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -111.084487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.084487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.084487 (E_RNA) where: Base-Base interactions energy: -48.023 where: short stacking energy: -33.879 Base-Backbone interact. energy: -0.251 local terms energy: -62.810984 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -100.275579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.275579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.275579 (E_RNA) where: Base-Base interactions energy: -39.258 where: short stacking energy: -30.466 Base-Backbone interact. energy: -1.287 local terms energy: -59.730884 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -84.783749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.783749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.783749 (E_RNA) where: Base-Base interactions energy: -32.933 where: short stacking energy: -25.247 Base-Backbone interact. energy: 0.754 local terms energy: -52.605286 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -0.202 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: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -91.018409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.018409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.018409 (E_RNA) where: Base-Base interactions energy: -37.821 where: short stacking energy: -26.502 Base-Backbone interact. energy: 0.997 local terms energy: -54.194339 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -86.147736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.147736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.147736 (E_RNA) where: Base-Base interactions energy: -33.549 where: short stacking energy: -32.688 Base-Backbone interact. energy: 0.156 local terms energy: -52.755024 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -1.327 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: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -247.635101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.635101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.635101 (E_RNA) where: Base-Base interactions energy: -166.438 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.027 local terms energy: -81.170315 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -217.287595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.287595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.287595 (E_RNA) where: Base-Base interactions energy: -129.272 where: short stacking energy: -58.919 Base-Backbone interact. energy: -0.285 local terms energy: -87.730136 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -20.286 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -213.954856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.954856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.954856 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -42.163 Base-Backbone interact. energy: 1.195 local terms energy: -82.405948 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -208.785312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.785312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.785312 (E_RNA) where: Base-Base interactions energy: -129.716 where: short stacking energy: -55.740 Base-Backbone interact. energy: 0.554 local terms energy: -79.622776 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -20.427 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: 140 Temperature: 1.100000 Total energy: -161.281502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.281502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.281502 (E_RNA) where: Base-Base interactions energy: -95.292 where: short stacking energy: -47.482 Base-Backbone interact. energy: -0.026 local terms energy: -65.963501 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -13.014 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: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -147.735482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.735482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.735482 (E_RNA) where: Base-Base interactions energy: -84.379 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.267 local terms energy: -63.089121 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -103.018093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.018093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.018093 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.169 local terms energy: -54.483984 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -95.149349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.149349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.149349 (E_RNA) where: Base-Base interactions energy: -38.322 where: short stacking energy: -19.495 Base-Backbone interact. energy: -0.147 local terms energy: -56.680387 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: 2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -88.312251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.312251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.312251 (E_RNA) where: Base-Base interactions energy: -31.008 where: short stacking energy: -25.627 Base-Backbone interact. energy: 0.405 local terms energy: -57.709116 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -7.697 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -3.094 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -75.728829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.728829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.728829 (E_RNA) where: Base-Base interactions energy: -10.903 where: short stacking energy: -10.903 Base-Backbone interact. energy: 0.757 local terms energy: -65.583768 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -238.160520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.160520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.160520 (E_RNA) where: Base-Base interactions energy: -154.054 where: short stacking energy: -60.805 Base-Backbone interact. energy: -0.203 local terms energy: -83.903067 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -14.497 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -223.099027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.099027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.099027 (E_RNA) where: Base-Base interactions energy: -142.578 where: short stacking energy: -60.371 Base-Backbone interact. energy: -0.292 local terms energy: -80.228832 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -15.218 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -220.106250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.106250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.106250 (E_RNA) where: Base-Base interactions energy: -139.220 where: short stacking energy: -59.678 Base-Backbone interact. energy: -0.020 local terms energy: -80.866441 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -20.520 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -214.327738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.327738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.327738 (E_RNA) where: Base-Base interactions energy: -139.525 where: short stacking energy: -54.967 Base-Backbone interact. energy: -0.490 local terms energy: -74.312654 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -141.916687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.916687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.916687 (E_RNA) where: Base-Base interactions energy: -81.353 where: short stacking energy: -46.087 Base-Backbone interact. energy: -0.139 local terms energy: -60.424002 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -7.631 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -133.177059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.177059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.177059 (E_RNA) where: Base-Base interactions energy: -73.305 where: short stacking energy: -33.156 Base-Backbone interact. energy: -0.101 local terms energy: -59.771033 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -183.515371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.515371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.515371 (E_RNA) where: Base-Base interactions energy: -108.472 where: short stacking energy: -36.716 Base-Backbone interact. energy: -0.324 local terms energy: -74.719116 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -7.712 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: 141 Temperature: 1.250000 Total energy: -95.567380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.567380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.567380 (E_RNA) where: Base-Base interactions energy: -30.629 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.069 local terms energy: -64.869373 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -85.403425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.403425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.403425 (E_RNA) where: Base-Base interactions energy: -26.317 where: short stacking energy: -26.317 Base-Backbone interact. energy: -0.459 local terms energy: -58.628060 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -1.645 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -86.890819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.890819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.890819 (E_RNA) where: Base-Base interactions energy: -29.768 where: short stacking energy: -29.768 Base-Backbone interact. energy: -0.379 local terms energy: -56.743735 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: 1.318 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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -239.233872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.233872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.233872 (E_RNA) where: Base-Base interactions energy: -155.778 where: short stacking energy: -75.386 Base-Backbone interact. energy: 0.331 local terms energy: -83.786282 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -219.741996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.741996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.741996 (E_RNA) where: Base-Base interactions energy: -143.960 where: short stacking energy: -54.850 Base-Backbone interact. energy: -0.274 local terms energy: -75.507965 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -214.137577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.137577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.137577 (E_RNA) where: Base-Base interactions energy: -136.522 where: short stacking energy: -55.091 Base-Backbone interact. energy: -0.302 local terms energy: -77.313624 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -203.413140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.413140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.413140 (E_RNA) where: Base-Base interactions energy: -139.565 where: short stacking energy: -55.450 Base-Backbone interact. energy: -0.198 local terms energy: -63.650118 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -146.609955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.609955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.609955 (E_RNA) where: Base-Base interactions energy: -73.288 where: short stacking energy: -45.728 Base-Backbone interact. energy: -0.108 local terms energy: -73.214328 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -137.176228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.176228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.176228 (E_RNA) where: Base-Base interactions energy: -68.123 where: short stacking energy: -44.782 Base-Backbone interact. energy: -0.133 local terms energy: -68.919905 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -9.380 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -167.953781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.953781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.953781 (E_RNA) where: Base-Base interactions energy: -105.987 where: short stacking energy: -38.628 Base-Backbone interact. energy: -0.609 local terms energy: -61.357569 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -100.079892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.079892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.079892 (E_RNA) where: Base-Base interactions energy: -44.738 where: short stacking energy: -33.637 Base-Backbone interact. energy: -0.161 local terms energy: -55.180613 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -79.352984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.352984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.352984 (E_RNA) where: Base-Base interactions energy: -27.939 where: short stacking energy: -27.939 Base-Backbone interact. energy: -0.089 local terms energy: -51.324568 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: 0.036 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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -88.364291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.364291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.364291 (E_RNA) where: Base-Base interactions energy: -39.892 where: short stacking energy: -22.438 Base-Backbone interact. energy: -0.676 local terms energy: -47.796199 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -1.218 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -232.047482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.047482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.047482 (E_RNA) where: Base-Base interactions energy: -146.716 where: short stacking energy: -60.029 Base-Backbone interact. energy: -0.353 local terms energy: -84.979100 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -226.313463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.313463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.313463 (E_RNA) where: Base-Base interactions energy: -147.163 where: short stacking energy: -65.093 Base-Backbone interact. energy: -0.513 local terms energy: -78.637858 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -16.726 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -218.690954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.690954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.690954 (E_RNA) where: Base-Base interactions energy: -146.166 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.345 local terms energy: -72.180502 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -185.262862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.262862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.262862 (E_RNA) where: Base-Base interactions energy: -118.869 where: short stacking energy: -47.621 Base-Backbone interact. energy: 1.115 local terms energy: -67.508658 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -131.893316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.893316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.893316 (E_RNA) where: Base-Base interactions energy: -64.920 where: short stacking energy: -36.613 Base-Backbone interact. energy: 0.710 local terms energy: -67.683572 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -9.681 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -168.366642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.366642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.366642 (E_RNA) where: Base-Base interactions energy: -101.738 where: short stacking energy: -33.643 Base-Backbone interact. energy: -0.521 local terms energy: -66.108247 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -9.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -131.737703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.737703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.737703 (E_RNA) where: Base-Base interactions energy: -69.515 where: short stacking energy: -28.565 Base-Backbone interact. energy: -1.234 local terms energy: -60.989194 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -93.876221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.876221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.876221 (E_RNA) where: Base-Base interactions energy: -27.771 where: short stacking energy: -27.487 Base-Backbone interact. energy: -0.128 local terms energy: -65.976650 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -85.567037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.567037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.567037 (E_RNA) where: Base-Base interactions energy: -20.056 where: short stacking energy: -19.158 Base-Backbone interact. energy: 0.468 local terms energy: -65.978628 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -2.457 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: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -79.310466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.310466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.310466 (E_RNA) where: Base-Base interactions energy: -29.135 where: short stacking energy: -27.839 Base-Backbone interact. energy: 1.256 local terms energy: -51.431384 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -231.022523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.022523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.022523 (E_RNA) where: Base-Base interactions energy: -145.858 where: short stacking energy: -66.974 Base-Backbone interact. energy: -0.301 local terms energy: -84.862788 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -17.403 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -227.036925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.036925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.036925 (E_RNA) where: Base-Base interactions energy: -152.976 where: short stacking energy: -67.813 Base-Backbone interact. energy: -0.484 local terms energy: -73.577453 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -14.537 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -221.930404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.930404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.930404 (E_RNA) where: Base-Base interactions energy: -147.908 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.415 local terms energy: -73.607783 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -186.034968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.034968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.034968 (E_RNA) where: Base-Base interactions energy: -113.439 where: short stacking energy: -53.083 Base-Backbone interact. energy: 0.462 local terms energy: -73.058739 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -8.122 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -190.168327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.168327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.168327 (E_RNA) where: Base-Base interactions energy: -115.365 where: short stacking energy: -59.788 Base-Backbone interact. energy: -0.163 local terms energy: -74.639721 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -109.032084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.032084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.032084 (E_RNA) where: Base-Base interactions energy: -48.902 where: short stacking energy: -46.538 Base-Backbone interact. energy: -0.148 local terms energy: -59.982277 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -5.005 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -89.928198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.928198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.928198 (E_RNA) where: Base-Base interactions energy: -28.988 where: short stacking energy: -28.988 Base-Backbone interact. energy: -0.170 local terms energy: -60.770240 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -91.476533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.476533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.476533 (E_RNA) where: Base-Base interactions energy: -36.204 where: short stacking energy: -29.216 Base-Backbone interact. energy: -0.434 local terms energy: -54.838299 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -80.671654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.671654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.671654 (E_RNA) where: Base-Base interactions energy: -28.680 where: short stacking energy: -25.880 Base-Backbone interact. energy: 4.848 local terms energy: -56.839673 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: 0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -80.062828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.062828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.062828 (E_RNA) where: Base-Base interactions energy: -21.219 where: short stacking energy: -19.120 Base-Backbone interact. energy: -0.188 local terms energy: -58.655128 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: 4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -249.958294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.958294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.958294 (E_RNA) where: Base-Base interactions energy: -171.645 where: short stacking energy: -66.084 Base-Backbone interact. energy: 0.420 local terms energy: -78.732724 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -14.674 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: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -221.499873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.499873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.499873 (E_RNA) where: Base-Base interactions energy: -145.214 where: short stacking energy: -55.970 Base-Backbone interact. energy: 4.333 local terms energy: -80.618636 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -14.669 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -216.096699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.096699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.096699 (E_RNA) where: Base-Base interactions energy: -144.554 where: short stacking energy: -56.532 Base-Backbone interact. energy: -0.210 local terms energy: -71.332591 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -9.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -208.525328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.525328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.525328 (E_RNA) where: Base-Base interactions energy: -128.581 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.007 local terms energy: -79.937801 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -185.870532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.870532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.870532 (E_RNA) where: Base-Base interactions energy: -113.075 where: short stacking energy: -47.050 Base-Backbone interact. energy: -0.136 local terms energy: -72.658906 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -112.722194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.722194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.722194 (E_RNA) where: Base-Base interactions energy: -47.047 where: short stacking energy: -36.659 Base-Backbone interact. energy: -0.413 local terms energy: -65.262135 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -99.472843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.472843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.472843 (E_RNA) where: Base-Base interactions energy: -33.310 where: short stacking energy: -33.171 Base-Backbone interact. energy: -1.328 local terms energy: -64.834529 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -6.625 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -97.214098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.214098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.214098 (E_RNA) where: Base-Base interactions energy: -41.696 where: short stacking energy: -41.696 Base-Backbone interact. energy: -0.090 local terms energy: -55.428857 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -9.103 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -85.256101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.256101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.256101 (E_RNA) where: Base-Base interactions energy: -22.906 where: short stacking energy: -19.875 Base-Backbone interact. energy: -0.502 local terms energy: -61.847778 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -14.721 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: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -73.618815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.618815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.618815 (E_RNA) where: Base-Base interactions energy: -29.143 where: short stacking energy: -19.155 Base-Backbone interact. energy: -0.464 local terms energy: -44.011895 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: 4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -247.472348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.472348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.472348 (E_RNA) where: Base-Base interactions energy: -167.876 where: short stacking energy: -68.200 Base-Backbone interact. energy: 0.074 local terms energy: -79.670501 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -226.792323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.792323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.792323 (E_RNA) where: Base-Base interactions energy: -144.672 where: short stacking energy: -58.037 Base-Backbone interact. energy: -0.270 local terms energy: -81.850195 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -14.287 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -191.491739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.491739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.491739 (E_RNA) where: Base-Base interactions energy: -118.621 where: short stacking energy: -56.325 Base-Backbone interact. energy: -0.121 local terms energy: -72.749025 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -209.979567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.979567 (E_RNA) where: Base-Base interactions energy: -129.749 where: short stacking energy: -61.574 Base-Backbone interact. energy: 0.416 local terms energy: -80.646237 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -189.482547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.482547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.482547 (E_RNA) where: Base-Base interactions energy: -123.006 where: short stacking energy: -50.974 Base-Backbone interact. energy: -0.198 local terms energy: -66.278616 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -11.167 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -114.765532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.765532 (E_RNA) where: Base-Base interactions energy: -54.316 where: short stacking energy: -36.456 Base-Backbone interact. energy: -0.939 local terms energy: -59.510503 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -89.786517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.786517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.786517 (E_RNA) where: Base-Base interactions energy: -31.693 where: short stacking energy: -31.622 Base-Backbone interact. energy: -0.115 local terms energy: -57.978736 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -4.170 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -80.707972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.707972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.707972 (E_RNA) where: Base-Base interactions energy: -25.186 where: short stacking energy: -22.601 Base-Backbone interact. energy: -0.342 local terms energy: -55.180713 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -79.626937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.626937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.626937 (E_RNA) where: Base-Base interactions energy: -30.527 where: short stacking energy: -11.612 Base-Backbone interact. energy: -0.251 local terms energy: -48.848649 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: 6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -90.641951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.641951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.641951 (E_RNA) where: Base-Base interactions energy: -22.237 where: short stacking energy: -19.543 Base-Backbone interact. energy: -0.269 local terms energy: -68.135524 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -239.598017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.598017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.598017 (E_RNA) where: Base-Base interactions energy: -155.102 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.302 local terms energy: -84.194240 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -217.820469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.820469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.820469 (E_RNA) where: Base-Base interactions energy: -146.822 where: short stacking energy: -55.140 Base-Backbone interact. energy: -0.149 local terms energy: -70.849602 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -206.313336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.313336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.313336 (E_RNA) where: Base-Base interactions energy: -126.676 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.010 local terms energy: -79.627984 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -191.647406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.647406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.647406 (E_RNA) where: Base-Base interactions energy: -110.709 where: short stacking energy: -57.675 Base-Backbone interact. energy: -0.316 local terms energy: -80.622763 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -186.593943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.593943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.593943 (E_RNA) where: Base-Base interactions energy: -127.379 where: short stacking energy: -46.116 Base-Backbone interact. energy: 0.128 local terms energy: -59.342494 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -8.200 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -103.247513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.247513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.247513 (E_RNA) where: Base-Base interactions energy: -47.200 where: short stacking energy: -26.238 Base-Backbone interact. energy: -0.113 local terms energy: -55.934998 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: 0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -105.397321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.397321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.397321 (E_RNA) where: Base-Base interactions energy: -46.707 where: short stacking energy: -28.668 Base-Backbone interact. energy: -1.170 local terms energy: -57.520124 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -3.042 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: 147 Temperature: 1.250000 Total energy: -90.352148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.352148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.352148 (E_RNA) where: Base-Base interactions energy: -27.977 where: short stacking energy: -21.362 Base-Backbone interact. energy: -0.009 local terms energy: -62.365959 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -5.381 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: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -90.381908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.381908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.381908 (E_RNA) where: Base-Base interactions energy: -32.866 where: short stacking energy: -32.243 Base-Backbone interact. energy: 2.113 local terms energy: -59.628674 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -4.651 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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -86.312482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.312482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.312482 (E_RNA) where: Base-Base interactions energy: -32.063 where: short stacking energy: -18.270 Base-Backbone interact. energy: -0.387 local terms energy: -53.861859 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -8.226 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: 0.070 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -247.845373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.845373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.845373 (E_RNA) where: Base-Base interactions energy: -171.200 where: short stacking energy: -70.707 Base-Backbone interact. energy: -0.157 local terms energy: -76.488625 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -220.502222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.502222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.502222 (E_RNA) where: Base-Base interactions energy: -148.032 where: short stacking energy: -56.418 Base-Backbone interact. energy: -0.271 local terms energy: -72.198818 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -15.240 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: 148 Temperature: 1.000000 Total energy: -196.420817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.420817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.420817 (E_RNA) where: Base-Base interactions energy: -118.057 where: short stacking energy: -59.609 Base-Backbone interact. energy: -0.211 local terms energy: -78.153364 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -195.103923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.103923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.103923 (E_RNA) where: Base-Base interactions energy: -122.645 where: short stacking energy: -44.952 Base-Backbone interact. energy: -0.971 local terms energy: -71.488284 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -191.485170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.485170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.485170 (E_RNA) where: Base-Base interactions energy: -119.787 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.109 local terms energy: -71.589114 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -7.722 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -103.779249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.779249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.779249 (E_RNA) where: Base-Base interactions energy: -33.295 where: short stacking energy: -33.295 Base-Backbone interact. energy: -0.056 local terms energy: -70.427734 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -96.368061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.368061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.368061 (E_RNA) where: Base-Base interactions energy: -33.756 where: short stacking energy: -23.407 Base-Backbone interact. energy: -0.070 local terms energy: -62.542503 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -104.383439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.383439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.383439 (E_RNA) where: Base-Base interactions energy: -47.178 where: short stacking energy: -37.040 Base-Backbone interact. energy: -0.878 local terms energy: -56.327596 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -86.383307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.383307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.383307 (E_RNA) where: Base-Base interactions energy: -27.647 where: short stacking energy: -23.206 Base-Backbone interact. energy: -0.070 local terms energy: -58.666913 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -80.618407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.618407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.618407 (E_RNA) where: Base-Base interactions energy: -25.816 where: short stacking energy: -21.374 Base-Backbone interact. energy: -0.237 local terms energy: -54.565928 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -238.361622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.361622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.361622 (E_RNA) where: Base-Base interactions energy: -155.950 where: short stacking energy: -68.119 Base-Backbone interact. energy: -0.134 local terms energy: -82.277722 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -240.866644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.866644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.866644 (E_RNA) where: Base-Base interactions energy: -160.527 where: short stacking energy: -53.986 Base-Backbone interact. energy: 0.040 local terms energy: -80.380152 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -18.845 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: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -197.228557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.228557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.228557 (E_RNA) where: Base-Base interactions energy: -119.856 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.105 local terms energy: -77.267571 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -184.559402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.559402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.559402 (E_RNA) where: Base-Base interactions energy: -116.100 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.106 local terms energy: -68.352967 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -179.873967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.873967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.873967 (E_RNA) where: Base-Base interactions energy: -106.549 where: short stacking energy: -40.899 Base-Backbone interact. energy: -0.895 local terms energy: -72.429931 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -6.282 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -94.630973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.630973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.630973 (E_RNA) where: Base-Base interactions energy: -33.587 where: short stacking energy: -29.269 Base-Backbone interact. energy: -0.071 local terms energy: -60.972898 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.478 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -104.777106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.777106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.777106 (E_RNA) where: Base-Base interactions energy: -35.346 where: short stacking energy: -35.203 Base-Backbone interact. energy: -0.256 local terms energy: -69.174459 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -9.099 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -95.633070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.633070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.633070 (E_RNA) where: Base-Base interactions energy: -40.908 where: short stacking energy: -21.129 Base-Backbone interact. energy: -0.289 local terms energy: -54.435916 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: 3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -83.653634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.653634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.653634 (E_RNA) where: Base-Base interactions energy: -26.421 where: short stacking energy: -27.384 Base-Backbone interact. energy: -0.195 local terms energy: -57.037409 where: bonds (distance) C4'-P energy: -5.996 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -83.645312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.645312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.645312 (E_RNA) where: Base-Base interactions energy: -30.699 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.097 local terms energy: -52.849094 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -9.104 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -240.646915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.646915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.646915 (E_RNA) where: Base-Base interactions energy: -161.839 where: short stacking energy: -66.383 Base-Backbone interact. energy: -0.294 local terms energy: -78.514326 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -14.117 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -229.910499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.910499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.910499 (E_RNA) where: Base-Base interactions energy: -160.028 where: short stacking energy: -52.908 Base-Backbone interact. energy: -0.419 local terms energy: -69.463601 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -198.342653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.342653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.342653 (E_RNA) where: Base-Base interactions energy: -122.156 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.121 local terms energy: -76.065638 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -16.844 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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -181.340302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.340302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.340302 (E_RNA) where: Base-Base interactions energy: -108.636 where: short stacking energy: -45.882 Base-Backbone interact. energy: -0.184 local terms energy: -72.519521 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -117.358170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.358170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.358170 (E_RNA) where: Base-Base interactions energy: -52.487 where: short stacking energy: -46.362 Base-Backbone interact. energy: -1.419 local terms energy: -63.452503 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -10.015 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: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -141.936564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.936564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.936564 (E_RNA) where: Base-Base interactions energy: -72.005 where: short stacking energy: -36.980 Base-Backbone interact. energy: -0.220 local terms energy: -69.711956 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -98.932861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.932861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.932861 (E_RNA) where: Base-Base interactions energy: -36.064 where: short stacking energy: -36.064 Base-Backbone interact. energy: -0.128 local terms energy: -62.741500 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -11.259 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -98.477012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.477012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.477012 (E_RNA) where: Base-Base interactions energy: -41.999 where: short stacking energy: -21.253 Base-Backbone interact. energy: -0.749 local terms energy: -55.728383 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -0.677 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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -97.548294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.548294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.548294 (E_RNA) where: Base-Base interactions energy: -28.731 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.452 local terms energy: -68.364997 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -82.414802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.414802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.414802 (E_RNA) where: Base-Base interactions energy: -28.485 where: short stacking energy: -26.545 Base-Backbone interact. energy: -0.179 local terms energy: -53.751282 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -257.291271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.291271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.291271 (E_RNA) where: Base-Base interactions energy: -173.524 where: short stacking energy: -72.818 Base-Backbone interact. energy: 1.907 local terms energy: -85.674221 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -230.638640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.638640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.638640 (E_RNA) where: Base-Base interactions energy: -150.711 where: short stacking energy: -58.544 Base-Backbone interact. energy: -0.285 local terms energy: -79.642500 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -13.816 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -199.999174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.999174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.999174 (E_RNA) where: Base-Base interactions energy: -125.397 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.010 local terms energy: -74.592547 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -21.181 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -183.310534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.310534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.310534 (E_RNA) where: Base-Base interactions energy: -114.932 where: short stacking energy: -57.267 Base-Backbone interact. energy: -0.172 local terms energy: -68.206573 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -103.001573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.001573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.001573 (E_RNA) where: Base-Base interactions energy: -35.285 where: short stacking energy: -30.812 Base-Backbone interact. energy: -0.414 local terms energy: -67.303001 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -140.812473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.812473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.812473 (E_RNA) where: Base-Base interactions energy: -78.315 where: short stacking energy: -30.036 Base-Backbone interact. energy: 0.297 local terms energy: -62.794198 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -127.489607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.489607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.489607 (E_RNA) where: Base-Base interactions energy: -70.588 where: short stacking energy: -34.580 Base-Backbone interact. energy: 0.615 local terms energy: -57.516491 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -3.404 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -95.124692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.124692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.124692 (E_RNA) where: Base-Base interactions energy: -34.074 where: short stacking energy: -28.913 Base-Backbone interact. energy: 0.006 local terms energy: -61.056019 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -103.464750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.464750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.464750 (E_RNA) where: Base-Base interactions energy: -40.627 where: short stacking energy: -36.143 Base-Backbone interact. energy: -0.153 local terms energy: -62.684673 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -78.532488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.532488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.532488 (E_RNA) where: Base-Base interactions energy: -22.840 where: short stacking energy: -22.840 Base-Backbone interact. energy: -0.449 local terms energy: -55.243242 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -248.453826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.453826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.453826 (E_RNA) where: Base-Base interactions energy: -160.161 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.605 local terms energy: -87.687697 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -240.232931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.232931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.232931 (E_RNA) where: Base-Base interactions energy: -158.882 where: short stacking energy: -64.939 Base-Backbone interact. energy: 0.311 local terms energy: -81.662541 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -206.975052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.975052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.975052 (E_RNA) where: Base-Base interactions energy: -128.062 where: short stacking energy: -58.947 Base-Backbone interact. energy: -0.127 local terms energy: -78.785831 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -187.851530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.851530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.851530 (E_RNA) where: Base-Base interactions energy: -114.437 where: short stacking energy: -52.290 Base-Backbone interact. energy: -0.186 local terms energy: -73.228587 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -146.468894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.468894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.468894 (E_RNA) where: Base-Base interactions energy: -85.397 where: short stacking energy: -45.216 Base-Backbone interact. energy: 2.597 local terms energy: -63.668984 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -12.022 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: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -141.476130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.476130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.476130 (E_RNA) where: Base-Base interactions energy: -70.857 where: short stacking energy: -37.783 Base-Backbone interact. energy: 0.587 local terms energy: -71.206558 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -124.015033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.015033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.015033 (E_RNA) where: Base-Base interactions energy: -67.316 where: short stacking energy: -39.357 Base-Backbone interact. energy: -0.098 local terms energy: -56.601899 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -2.902 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -91.587876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.587876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.587876 (E_RNA) where: Base-Base interactions energy: -32.895 where: short stacking energy: -32.895 Base-Backbone interact. energy: -0.006 local terms energy: -58.687117 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -6.387 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: 152 Temperature: 1.300000 Total energy: -78.895507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.895507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.895507 (E_RNA) where: Base-Base interactions energy: -21.325 where: short stacking energy: -13.663 Base-Backbone interact. energy: 2.934 local terms energy: -60.504162 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -80.970541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.970541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.970541 (E_RNA) where: Base-Base interactions energy: -29.786 where: short stacking energy: -18.100 Base-Backbone interact. energy: -0.193 local terms energy: -50.991647 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: 2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -241.192092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.192092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.192092 (E_RNA) where: Base-Base interactions energy: -162.714 where: short stacking energy: -53.313 Base-Backbone interact. energy: 0.874 local terms energy: -79.351269 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -238.641689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.641689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.641689 (E_RNA) where: Base-Base interactions energy: -159.570 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.404 local terms energy: -78.667162 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -207.903150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.903150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.903150 (E_RNA) where: Base-Base interactions energy: -125.675 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.008 local terms energy: -82.220371 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -204.569128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.569128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.569128 (E_RNA) where: Base-Base interactions energy: -125.074 where: short stacking energy: -64.699 Base-Backbone interact. energy: -0.147 local terms energy: -79.348969 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -148.165094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.165094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.165094 (E_RNA) where: Base-Base interactions energy: -76.565 where: short stacking energy: -50.299 Base-Backbone interact. energy: -0.377 local terms energy: -71.223627 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -95.235335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.235335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.235335 (E_RNA) where: Base-Base interactions energy: -37.120 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.350 local terms energy: -57.765197 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -2.186 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -102.148698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.148698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.148698 (E_RNA) where: Base-Base interactions energy: -46.475 where: short stacking energy: -26.328 Base-Backbone interact. energy: -0.464 local terms energy: -55.209317 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -3.673 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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -101.951263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.951263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.951263 (E_RNA) where: Base-Base interactions energy: -42.299 where: short stacking energy: -37.055 Base-Backbone interact. energy: 0.095 local terms energy: -59.747458 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -90.119319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.119319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.119319 (E_RNA) where: Base-Base interactions energy: -40.368 where: short stacking energy: -27.238 Base-Backbone interact. energy: -0.277 local terms energy: -49.474127 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -5.157 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -84.700852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.700852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.700852 (E_RNA) where: Base-Base interactions energy: -27.995 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.014 local terms energy: -56.692229 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -3.356 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -233.613773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.613773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.613773 (E_RNA) where: Base-Base interactions energy: -145.473 where: short stacking energy: -53.438 Base-Backbone interact. energy: -1.031 local terms energy: -87.109683 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -16.785 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: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -235.363417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.363417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.363417 (E_RNA) where: Base-Base interactions energy: -151.703 where: short stacking energy: -62.160 Base-Backbone interact. energy: -0.277 local terms energy: -83.383683 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -16.600 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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -212.833434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.833434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.833434 (E_RNA) where: Base-Base interactions energy: -131.164 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.049 local terms energy: -81.620197 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -20.225 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: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -190.507615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.507615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.507615 (E_RNA) where: Base-Base interactions energy: -109.513 where: short stacking energy: -48.959 Base-Backbone interact. energy: -0.678 local terms energy: -80.316953 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -110.589291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.589291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.589291 (E_RNA) where: Base-Base interactions energy: -41.965 where: short stacking energy: -39.730 Base-Backbone interact. energy: -0.034 local terms energy: -68.590217 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -120.176954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.176954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.176954 (E_RNA) where: Base-Base interactions energy: -54.188 where: short stacking energy: -41.500 Base-Backbone interact. energy: 2.378 local terms energy: -68.366601 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -7.673 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -111.135794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.135794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.135794 (E_RNA) where: Base-Base interactions energy: -43.384 where: short stacking energy: -38.114 Base-Backbone interact. energy: -0.221 local terms energy: -67.530452 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -89.855777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.855777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.855777 (E_RNA) where: Base-Base interactions energy: -28.745 where: short stacking energy: -23.552 Base-Backbone interact. energy: -0.462 local terms energy: -60.648626 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -0.679 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -82.980743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.980743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.980743 (E_RNA) where: Base-Base interactions energy: -27.949 where: short stacking energy: -23.965 Base-Backbone interact. energy: 0.566 local terms energy: -55.597570 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: 0.052 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -84.406304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.406304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.406304 (E_RNA) where: Base-Base interactions energy: -23.483 where: short stacking energy: -23.483 Base-Backbone interact. energy: -0.283 local terms energy: -60.639896 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -239.679396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.679396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.679396 (E_RNA) where: Base-Base interactions energy: -154.734 where: short stacking energy: -42.832 Base-Backbone interact. energy: -0.245 local terms energy: -84.700126 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -12.450 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: 155 Temperature: 0.950000 Total energy: -218.809456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.809456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.809456 (E_RNA) where: Base-Base interactions energy: -135.948 where: short stacking energy: -56.760 Base-Backbone interact. energy: -1.116 local terms energy: -81.745026 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -16.866 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -223.926800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.926800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.926800 (E_RNA) where: Base-Base interactions energy: -150.260 where: short stacking energy: -52.835 Base-Backbone interact. energy: 1.000 local terms energy: -74.666100 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -191.689795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.689795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.689795 (E_RNA) where: Base-Base interactions energy: -115.540 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.488 local terms energy: -75.660945 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -106.232214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.232214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.232214 (E_RNA) where: Base-Base interactions energy: -43.456 where: short stacking energy: -41.301 Base-Backbone interact. energy: -0.097 local terms energy: -62.679179 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -102.509678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.509678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.509678 (E_RNA) where: Base-Base interactions energy: -40.992 where: short stacking energy: -37.037 Base-Backbone interact. energy: -0.079 local terms energy: -61.438876 where: bonds (distance) C4'-P energy: -9.129 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -102.491462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.491462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.491462 (E_RNA) where: Base-Base interactions energy: -40.043 where: short stacking energy: -26.903 Base-Backbone interact. energy: -0.666 local terms energy: -61.782143 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -2.792 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -88.887117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.887117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.887117 (E_RNA) where: Base-Base interactions energy: -25.432 where: short stacking energy: -24.849 Base-Backbone interact. energy: 1.099 local terms energy: -64.554050 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -96.870407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.870407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.870407 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -28.964 Base-Backbone interact. energy: 0.148 local terms energy: -53.557844 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -6.329 flat angles P-C4'-P energy: -11.210 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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -89.032839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.032839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.032839 (E_RNA) where: Base-Base interactions energy: -31.383 where: short stacking energy: -12.225 Base-Backbone interact. energy: -0.296 local terms energy: -57.354374 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -239.560202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.560202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.560202 (E_RNA) where: Base-Base interactions energy: -149.084 where: short stacking energy: -67.042 Base-Backbone interact. energy: -0.199 local terms energy: -90.277410 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -229.540833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.540833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.540833 (E_RNA) where: Base-Base interactions energy: -151.370 where: short stacking energy: -49.967 Base-Backbone interact. energy: -0.599 local terms energy: -77.571965 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -219.446172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.446172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.446172 (E_RNA) where: Base-Base interactions energy: -139.888 where: short stacking energy: -67.350 Base-Backbone interact. energy: -0.595 local terms energy: -78.962966 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -15.009 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: 156 Temperature: 1.050000 Total energy: -195.905805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.905805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.905805 (E_RNA) where: Base-Base interactions energy: -119.677 where: short stacking energy: -61.982 Base-Backbone interact. energy: -0.163 local terms energy: -76.065731 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -150.349102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.349102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.349102 (E_RNA) where: Base-Base interactions energy: -86.866 where: short stacking energy: -49.344 Base-Backbone interact. energy: -0.383 local terms energy: -63.100014 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -113.400720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.400720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.400720 (E_RNA) where: Base-Base interactions energy: -43.924 where: short stacking energy: -43.924 Base-Backbone interact. energy: -0.087 local terms energy: -69.389992 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -11.571 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -111.788351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.788351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.788351 (E_RNA) where: Base-Base interactions energy: -45.353 where: short stacking energy: -44.501 Base-Backbone interact. energy: -0.836 local terms energy: -65.599499 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -95.597337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.597337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.597337 (E_RNA) where: Base-Base interactions energy: -34.980 where: short stacking energy: -21.174 Base-Backbone interact. energy: -0.323 local terms energy: -60.293789 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -85.549437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.549437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.549437 (E_RNA) where: Base-Base interactions energy: -33.823 where: short stacking energy: -21.012 Base-Backbone interact. energy: 1.816 local terms energy: -53.542483 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: 1.123 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: 156 Temperature: 1.350000 Total energy: -86.676634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.676634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.676634 (E_RNA) where: Base-Base interactions energy: -26.891 where: short stacking energy: -15.511 Base-Backbone interact. energy: 0.210 local terms energy: -59.995845 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -227.229345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.229345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.229345 (E_RNA) where: Base-Base interactions energy: -140.547 where: short stacking energy: -59.357 Base-Backbone interact. energy: -0.126 local terms energy: -86.555963 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -17.980 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -237.192853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.192853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.192853 (E_RNA) where: Base-Base interactions energy: -151.082 where: short stacking energy: -61.030 Base-Backbone interact. energy: -0.251 local terms energy: -85.860264 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -231.333957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.333957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.333957 (E_RNA) where: Base-Base interactions energy: -151.627 where: short stacking energy: -76.586 Base-Backbone interact. energy: -0.055 local terms energy: -79.652069 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -188.916040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.916040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.916040 (E_RNA) where: Base-Base interactions energy: -117.732 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.230 local terms energy: -70.954219 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -144.595320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.595320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.595320 (E_RNA) where: Base-Base interactions energy: -76.355 where: short stacking energy: -45.391 Base-Backbone interact. energy: -0.369 local terms energy: -67.871745 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -112.634472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.634472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.634472 (E_RNA) where: Base-Base interactions energy: -38.364 where: short stacking energy: -38.193 Base-Backbone interact. energy: -0.023 local terms energy: -74.246765 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -100.254974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.254974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.254974 (E_RNA) where: Base-Base interactions energy: -38.587 where: short stacking energy: -37.848 Base-Backbone interact. energy: -0.201 local terms energy: -61.467372 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -9.791 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -97.066625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.066625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.066625 (E_RNA) where: Base-Base interactions energy: -37.102 where: short stacking energy: -25.178 Base-Backbone interact. energy: 3.551 local terms energy: -63.515316 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: 0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -78.066558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.066558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.066558 (E_RNA) where: Base-Base interactions energy: -19.821 where: short stacking energy: -12.990 Base-Backbone interact. energy: -0.164 local terms energy: -58.081689 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -77.430350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.430350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.430350 (E_RNA) where: Base-Base interactions energy: -24.177 where: short stacking energy: -21.805 Base-Backbone interact. energy: -0.672 local terms energy: -52.581941 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -3.220 tors. eta vs tors. theta energy: -0.318 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: 158 Temperature: 0.900000 Total energy: -234.128132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.128132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.128132 (E_RNA) where: Base-Base interactions energy: -152.540 where: short stacking energy: -58.464 Base-Backbone interact. energy: -0.356 local terms energy: -81.232075 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -217.815905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.815905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.815905 (E_RNA) where: Base-Base interactions energy: -137.864 where: short stacking energy: -61.789 Base-Backbone interact. energy: -0.372 local terms energy: -79.579798 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -234.861375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.861375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.861375 (E_RNA) where: Base-Base interactions energy: -150.058 where: short stacking energy: -73.414 Base-Backbone interact. energy: 1.160 local terms energy: -85.963376 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -188.770709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.770709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.770709 (E_RNA) where: Base-Base interactions energy: -103.945 where: short stacking energy: -52.484 Base-Backbone interact. energy: -0.188 local terms energy: -84.638659 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -17.009 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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -116.822249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.822249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.822249 (E_RNA) where: Base-Base interactions energy: -58.968 where: short stacking energy: -20.783 Base-Backbone interact. energy: 1.444 local terms energy: -59.297660 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -11.398 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -107.848892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.848892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.848892 (E_RNA) where: Base-Base interactions energy: -44.567 where: short stacking energy: -34.678 Base-Backbone interact. energy: -0.164 local terms energy: -63.117483 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -101.001556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.001556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.001556 (E_RNA) where: Base-Base interactions energy: -48.975 where: short stacking energy: -33.121 Base-Backbone interact. energy: 1.066 local terms energy: -53.092342 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -10.002 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -84.109939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.109939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.109939 (E_RNA) where: Base-Base interactions energy: -23.147 where: short stacking energy: -20.297 Base-Backbone interact. energy: -1.330 local terms energy: -59.632208 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: 0.373 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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -83.443712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.443712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.443712 (E_RNA) where: Base-Base interactions energy: -23.883 where: short stacking energy: -23.397 Base-Backbone interact. energy: -0.277 local terms energy: -59.283598 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -80.304716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.304716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.304716 (E_RNA) where: Base-Base interactions energy: -20.439 where: short stacking energy: -20.439 Base-Backbone interact. energy: -0.135 local terms energy: -59.731255 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -12.124 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -244.633429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.633429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.633429 (E_RNA) where: Base-Base interactions energy: -161.826 where: short stacking energy: -69.700 Base-Backbone interact. energy: -0.621 local terms energy: -82.186309 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -230.986415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.986415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.986415 (E_RNA) where: Base-Base interactions energy: -159.059 where: short stacking energy: -67.316 Base-Backbone interact. energy: 0.645 local terms energy: -72.572043 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -205.798151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.798151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.798151 (E_RNA) where: Base-Base interactions energy: -130.824 where: short stacking energy: -61.280 Base-Backbone interact. energy: -0.276 local terms energy: -74.697835 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -16.414 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -190.150700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.150700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.150700 (E_RNA) where: Base-Base interactions energy: -111.205 where: short stacking energy: -55.837 Base-Backbone interact. energy: -0.289 local terms energy: -78.657002 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -139.174397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.174397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.174397 (E_RNA) where: Base-Base interactions energy: -69.857 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.160 local terms energy: -69.157305 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -8.040 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -120.185781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.185781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.185781 (E_RNA) where: Base-Base interactions energy: -55.207 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.366 local terms energy: -64.612854 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -105.762911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.762911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.762911 (E_RNA) where: Base-Base interactions energy: -37.137 where: short stacking energy: -33.208 Base-Backbone interact. energy: -0.260 local terms energy: -68.365789 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -86.146539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.146539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146539 (E_RNA) where: Base-Base interactions energy: -30.514 where: short stacking energy: -22.980 Base-Backbone interact. energy: -0.404 local terms energy: -55.227735 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -6.042 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -83.730459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.730459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.730459 (E_RNA) where: Base-Base interactions energy: -27.314 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.054 local terms energy: -56.363022 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -1.253 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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -73.413108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.413108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.413108 (E_RNA) where: Base-Base interactions energy: -28.068 where: short stacking energy: -10.866 Base-Backbone interact. energy: -0.380 local terms energy: -44.965708 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: 7.363 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: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -241.527205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.527205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.527205 (E_RNA) where: Base-Base interactions energy: -157.152 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.400 local terms energy: -83.975513 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -237.229059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.229059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.229059 (E_RNA) where: Base-Base interactions energy: -150.356 where: short stacking energy: -69.701 Base-Backbone interact. energy: -0.237 local terms energy: -86.635187 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -13.520 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: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -199.573315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.573315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.573315 (E_RNA) where: Base-Base interactions energy: -128.486 where: short stacking energy: -56.230 Base-Backbone interact. energy: -0.252 local terms energy: -70.835028 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -211.457057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.457057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.457057 (E_RNA) where: Base-Base interactions energy: -125.140 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.079 local terms energy: -86.238188 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -115.012535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.012535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.012535 (E_RNA) where: Base-Base interactions energy: -44.504 where: short stacking energy: -44.504 Base-Backbone interact. energy: -1.161 local terms energy: -69.347929 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -132.954552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.954552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.954552 (E_RNA) where: Base-Base interactions energy: -72.332 where: short stacking energy: -33.365 Base-Backbone interact. energy: -0.259 local terms energy: -60.363377 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -106.813537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.813537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.813537 (E_RNA) where: Base-Base interactions energy: -54.974 where: short stacking energy: -30.445 Base-Backbone interact. energy: 1.922 local terms energy: -53.761394 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -88.597978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.597978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.597978 (E_RNA) where: Base-Base interactions energy: -43.933 where: short stacking energy: -22.790 Base-Backbone interact. energy: 0.486 local terms energy: -45.150720 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: 0.198 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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -92.421410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.421410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.421410 (E_RNA) where: Base-Base interactions energy: -30.095 where: short stacking energy: -28.756 Base-Backbone interact. energy: -0.481 local terms energy: -61.844893 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -78.855894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.855894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.855894 (E_RNA) where: Base-Base interactions energy: -22.652 where: short stacking energy: -20.816 Base-Backbone interact. energy: -0.149 local terms energy: -56.055356 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: 2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -240.352601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.352601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.352601 (E_RNA) where: Base-Base interactions energy: -160.847 where: short stacking energy: -76.354 Base-Backbone interact. energy: -0.308 local terms energy: -79.197285 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -20.454 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -240.345282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.345282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.345282 (E_RNA) where: Base-Base interactions energy: -163.692 where: short stacking energy: -69.976 Base-Backbone interact. energy: -0.247 local terms energy: -76.405768 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -206.110108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.110108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.110108 (E_RNA) where: Base-Base interactions energy: -120.090 where: short stacking energy: -70.070 Base-Backbone interact. energy: -0.308 local terms energy: -85.712070 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -216.944605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.944605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.944605 (E_RNA) where: Base-Base interactions energy: -140.174 where: short stacking energy: -56.146 Base-Backbone interact. energy: -0.139 local terms energy: -76.631649 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -15.069 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: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -123.480984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.480984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.480984 (E_RNA) where: Base-Base interactions energy: -51.254 where: short stacking energy: -45.104 Base-Backbone interact. energy: 0.397 local terms energy: -72.623768 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -11.505 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -117.171932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.171932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.171932 (E_RNA) where: Base-Base interactions energy: -56.444 where: short stacking energy: -22.284 Base-Backbone interact. energy: -0.912 local terms energy: -59.815703 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -91.447893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.447893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.447893 (E_RNA) where: Base-Base interactions energy: -37.802 where: short stacking energy: -37.802 Base-Backbone interact. energy: -0.278 local terms energy: -53.368667 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -11.544 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -83.483241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.483241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.483241 (E_RNA) where: Base-Base interactions energy: -26.160 where: short stacking energy: -18.635 Base-Backbone interact. energy: -0.304 local terms energy: -57.018807 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: 4.265 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: 161 Temperature: 1.300000 Total energy: -97.752784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.752784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.752784 (E_RNA) where: Base-Base interactions energy: -34.750 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.159 local terms energy: -62.844230 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -81.200463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.200463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.200463 (E_RNA) where: Base-Base interactions energy: -27.961 where: short stacking energy: -27.961 Base-Backbone interact. energy: -0.224 local terms energy: -53.015768 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -246.707014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.707014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.707014 (E_RNA) where: Base-Base interactions energy: -157.550 where: short stacking energy: -65.199 Base-Backbone interact. energy: -0.878 local terms energy: -88.279301 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -15.856 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -236.427645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.427645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.427645 (E_RNA) where: Base-Base interactions energy: -142.651 where: short stacking energy: -72.706 Base-Backbone interact. energy: -0.567 local terms energy: -93.210243 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -216.212403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.212403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.212403 (E_RNA) where: Base-Base interactions energy: -128.055 where: short stacking energy: -56.822 Base-Backbone interact. energy: 0.718 local terms energy: -88.875921 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -21.596 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: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -192.507382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.507382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.507382 (E_RNA) where: Base-Base interactions energy: -117.648 where: short stacking energy: -60.325 Base-Backbone interact. energy: -0.059 local terms energy: -74.801198 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -10.723 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -138.106937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.106937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.106937 (E_RNA) where: Base-Base interactions energy: -68.631 where: short stacking energy: -41.376 Base-Backbone interact. energy: -0.429 local terms energy: -69.047149 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -117.724884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.724884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.724884 (E_RNA) where: Base-Base interactions energy: -53.572 where: short stacking energy: -33.778 Base-Backbone interact. energy: -0.011 local terms energy: -64.141934 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -86.514518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.514518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.514518 (E_RNA) where: Base-Base interactions energy: -26.941 where: short stacking energy: -25.013 Base-Backbone interact. energy: -0.109 local terms energy: -59.464868 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: 0.909 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -94.879560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.879560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.879560 (E_RNA) where: Base-Base interactions energy: -25.367 where: short stacking energy: -25.367 Base-Backbone interact. energy: -0.395 local terms energy: -69.117596 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -3.251 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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -85.434482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.434482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.434482 (E_RNA) where: Base-Base interactions energy: -32.827 where: short stacking energy: -31.875 Base-Backbone interact. energy: 0.172 local terms energy: -52.779625 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: 0.818 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -80.046810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.046810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.046810 (E_RNA) where: Base-Base interactions energy: -28.039 where: short stacking energy: -21.767 Base-Backbone interact. energy: -0.535 local terms energy: -51.472513 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: 2.041 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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -248.389969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.389969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.389969 (E_RNA) where: Base-Base interactions energy: -168.946 where: short stacking energy: -70.523 Base-Backbone interact. energy: -0.223 local terms energy: -79.220410 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -225.743918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.743918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.743918 (E_RNA) where: Base-Base interactions energy: -154.061 where: short stacking energy: -61.139 Base-Backbone interact. energy: 2.191 local terms energy: -73.873662 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -215.556845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.556845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.556845 (E_RNA) where: Base-Base interactions energy: -129.913 where: short stacking energy: -51.195 Base-Backbone interact. energy: -0.401 local terms energy: -85.243139 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -174.875855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.875855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.875855 (E_RNA) where: Base-Base interactions energy: -99.462 where: short stacking energy: -61.224 Base-Backbone interact. energy: -0.002 local terms energy: -75.411486 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -120.515262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.515262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.515262 (E_RNA) where: Base-Base interactions energy: -55.644 where: short stacking energy: -43.341 Base-Backbone interact. energy: -0.306 local terms energy: -64.565123 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -2.457 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -109.571223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571223 (E_RNA) where: Base-Base interactions energy: -36.888 where: short stacking energy: -33.796 Base-Backbone interact. energy: -0.110 local terms energy: -72.573789 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -8.243 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -122.519980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.519980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.519980 (E_RNA) where: Base-Base interactions energy: -61.147 where: short stacking energy: -33.211 Base-Backbone interact. energy: -0.183 local terms energy: -61.190515 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -87.475868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.475868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.475868 (E_RNA) where: Base-Base interactions energy: -31.285 where: short stacking energy: -31.180 Base-Backbone interact. energy: -0.243 local terms energy: -55.947952 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -90.399535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.399535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.399535 (E_RNA) where: Base-Base interactions energy: -28.494 where: short stacking energy: -28.467 Base-Backbone interact. energy: -1.234 local terms energy: -60.670954 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -83.514681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.514681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.514681 (E_RNA) where: Base-Base interactions energy: -32.287 where: short stacking energy: -25.118 Base-Backbone interact. energy: -0.120 local terms energy: -51.107379 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -5.358 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -5.906 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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -253.503305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.503305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.503305 (E_RNA) where: Base-Base interactions energy: -168.189 where: short stacking energy: -66.245 Base-Backbone interact. energy: 1.225 local terms energy: -86.538949 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -223.880336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.880336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.880336 (E_RNA) where: Base-Base interactions energy: -143.334 where: short stacking energy: -64.403 Base-Backbone interact. energy: 0.488 local terms energy: -81.034164 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -18.249 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -196.984279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.984279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.984279 (E_RNA) where: Base-Base interactions energy: -127.106 where: short stacking energy: -69.186 Base-Backbone interact. energy: -0.191 local terms energy: -69.688214 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -16.787 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: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -197.382472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.382472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.382472 (E_RNA) where: Base-Base interactions energy: -116.001 where: short stacking energy: -61.352 Base-Backbone interact. energy: -0.038 local terms energy: -81.343069 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -158.319985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.319985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.319985 (E_RNA) where: Base-Base interactions energy: -88.019 where: short stacking energy: -45.409 Base-Backbone interact. energy: -0.784 local terms energy: -69.516772 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -101.827766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.827766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.827766 (E_RNA) where: Base-Base interactions energy: -37.287 where: short stacking energy: -37.287 Base-Backbone interact. energy: -0.159 local terms energy: -64.382201 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -127.798549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.798549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.798549 (E_RNA) where: Base-Base interactions energy: -62.860 where: short stacking energy: -33.164 Base-Backbone interact. energy: -0.249 local terms energy: -64.689923 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -87.162638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.162638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.162638 (E_RNA) where: Base-Base interactions energy: -29.726 where: short stacking energy: -21.477 Base-Backbone interact. energy: -0.092 local terms energy: -57.344540 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -84.439357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.439357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.439357 (E_RNA) where: Base-Base interactions energy: -28.271 where: short stacking energy: -25.688 Base-Backbone interact. energy: -0.093 local terms energy: -56.075598 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -99.571604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.571604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.571604 (E_RNA) where: Base-Base interactions energy: -33.209 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.131 local terms energy: -66.231576 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -6.921 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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -245.634811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.634811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.634811 (E_RNA) where: Base-Base interactions energy: -158.975 where: short stacking energy: -66.850 Base-Backbone interact. energy: 0.344 local terms energy: -87.003624 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -202.300007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.300007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.300007 (E_RNA) where: Base-Base interactions energy: -122.445 where: short stacking energy: -62.547 Base-Backbone interact. energy: -2.110 local terms energy: -77.744533 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -11.168 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: 165 Temperature: 1.000000 Total energy: -206.697831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.697831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.697831 (E_RNA) where: Base-Base interactions energy: -125.878 where: short stacking energy: -49.431 Base-Backbone interact. energy: -0.016 local terms energy: -80.804117 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -15.918 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -196.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.826468 (E_RNA) where: Base-Base interactions energy: -124.761 where: short stacking energy: -52.104 Base-Backbone interact. energy: -0.154 local terms energy: -71.911532 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -220.186943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.186943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.186943 (E_RNA) where: Base-Base interactions energy: -146.323 where: short stacking energy: -62.334 Base-Backbone interact. energy: -0.185 local terms energy: -73.679344 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -2.934 tors. eta vs tors. theta energy: -19.719 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: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -113.838652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.838652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.838652 (E_RNA) where: Base-Base interactions energy: -53.980 where: short stacking energy: -51.874 Base-Backbone interact. energy: -0.120 local terms energy: -59.739056 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -3.183 tors. eta vs tors. theta energy: -13.565 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: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -96.671795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.671795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.671795 (E_RNA) where: Base-Base interactions energy: -32.703 where: short stacking energy: -30.655 Base-Backbone interact. energy: 1.690 local terms energy: -65.658839 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -96.373016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.373016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.373016 (E_RNA) where: Base-Base interactions energy: -40.162 where: short stacking energy: -40.124 Base-Backbone interact. energy: -0.219 local terms energy: -55.991250 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -4.497 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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -76.709335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.709335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.709335 (E_RNA) where: Base-Base interactions energy: -32.504 where: short stacking energy: -24.472 Base-Backbone interact. energy: -0.916 local terms energy: -43.289743 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -5.066 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -79.106485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.106485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.106485 (E_RNA) where: Base-Base interactions energy: -23.045 where: short stacking energy: -23.045 Base-Backbone interact. energy: -0.271 local terms energy: -55.790148 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -245.540706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.540706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.540706 (E_RNA) where: Base-Base interactions energy: -163.161 where: short stacking energy: -71.246 Base-Backbone interact. energy: 1.274 local terms energy: -83.653551 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -19.635 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -206.623575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.623575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.623575 (E_RNA) where: Base-Base interactions energy: -127.010 where: short stacking energy: -52.785 Base-Backbone interact. energy: -0.064 local terms energy: -79.549845 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -201.978330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.978330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.978330 (E_RNA) where: Base-Base interactions energy: -119.640 where: short stacking energy: -54.679 Base-Backbone interact. energy: -0.173 local terms energy: -82.165315 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -207.783012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.783012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.783012 (E_RNA) where: Base-Base interactions energy: -131.127 where: short stacking energy: -53.116 Base-Backbone interact. energy: -0.385 local terms energy: -76.270768 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -13.466 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -222.400721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.400721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.400721 (E_RNA) where: Base-Base interactions energy: -147.157 where: short stacking energy: -51.235 Base-Backbone interact. energy: -0.174 local terms energy: -75.069648 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -105.366496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.366496 (E_RNA) where: Base-Base interactions energy: -38.994 where: short stacking energy: -31.808 Base-Backbone interact. energy: -0.173 local terms energy: -66.199725 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -4.327 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: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -97.775008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.775008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.775008 (E_RNA) where: Base-Base interactions energy: -38.215 where: short stacking energy: -25.064 Base-Backbone interact. energy: -0.432 local terms energy: -59.127289 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -94.760383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.760383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.760383 (E_RNA) where: Base-Base interactions energy: -31.014 where: short stacking energy: -31.014 Base-Backbone interact. energy: -0.062 local terms energy: -63.684039 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -82.689740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.689740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.689740 (E_RNA) where: Base-Base interactions energy: -26.067 where: short stacking energy: -23.652 Base-Backbone interact. energy: -0.097 local terms energy: -56.526317 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -9.027 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -90.614260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.614260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.614260 (E_RNA) where: Base-Base interactions energy: -33.477 where: short stacking energy: -24.133 Base-Backbone interact. energy: -0.282 local terms energy: -56.855539 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -10.531 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -237.626221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.626221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.626221 (E_RNA) where: Base-Base interactions energy: -159.902 where: short stacking energy: -68.449 Base-Backbone interact. energy: 2.218 local terms energy: -79.942430 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -211.672980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.672980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.672980 (E_RNA) where: Base-Base interactions energy: -126.359 where: short stacking energy: -66.145 Base-Backbone interact. energy: -0.080 local terms energy: -85.233867 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -208.346129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.346129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.346129 (E_RNA) where: Base-Base interactions energy: -123.613 where: short stacking energy: -65.558 Base-Backbone interact. energy: 0.789 local terms energy: -85.522793 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -232.283513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.283513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.283513 (E_RNA) where: Base-Base interactions energy: -151.763 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.336 local terms energy: -80.184147 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -205.272880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.272880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.272880 (E_RNA) where: Base-Base interactions energy: -139.243 where: short stacking energy: -49.495 Base-Backbone interact. energy: 1.037 local terms energy: -67.066622 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -13.472 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -107.527214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.527214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.527214 (E_RNA) where: Base-Base interactions energy: -36.758 where: short stacking energy: -36.153 Base-Backbone interact. energy: -0.010 local terms energy: -70.759573 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -90.641486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.641486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.641486 (E_RNA) where: Base-Base interactions energy: -32.180 where: short stacking energy: -29.544 Base-Backbone interact. energy: -0.179 local terms energy: -58.282901 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -11.266 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: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -87.359092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.359092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.359092 (E_RNA) where: Base-Base interactions energy: -37.112 where: short stacking energy: -24.671 Base-Backbone interact. energy: -0.188 local terms energy: -50.058332 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -83.114546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.114546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.114546 (E_RNA) where: Base-Base interactions energy: -23.134 where: short stacking energy: -21.620 Base-Backbone interact. energy: -0.204 local terms energy: -59.776556 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -82.166458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.166458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.166458 (E_RNA) where: Base-Base interactions energy: -21.969 where: short stacking energy: -21.969 Base-Backbone interact. energy: -0.592 local terms energy: -59.606024 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -241.962417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.962417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.962417 (E_RNA) where: Base-Base interactions energy: -159.363 where: short stacking energy: -72.083 Base-Backbone interact. energy: 0.017 local terms energy: -82.616676 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -205.889937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.889937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.889937 (E_RNA) where: Base-Base interactions energy: -123.429 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.693 local terms energy: -81.768581 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -240.264029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.264029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.264029 (E_RNA) where: Base-Base interactions energy: -153.758 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.107 local terms energy: -86.398840 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -203.561259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.561259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.561259 (E_RNA) where: Base-Base interactions energy: -124.317 where: short stacking energy: -61.622 Base-Backbone interact. energy: -0.102 local terms energy: -79.141939 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -193.677878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.677878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.677878 (E_RNA) where: Base-Base interactions energy: -128.915 where: short stacking energy: -40.822 Base-Backbone interact. energy: -0.504 local terms energy: -64.258222 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -118.214185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.214185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.214185 (E_RNA) where: Base-Base interactions energy: -55.935 where: short stacking energy: -37.153 Base-Backbone interact. energy: -0.447 local terms energy: -61.831736 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -12.709 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -98.805675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.805675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.805675 (E_RNA) where: Base-Base interactions energy: -41.998 where: short stacking energy: -28.884 Base-Backbone interact. energy: 0.056 local terms energy: -56.863877 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -2.501 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: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -98.027478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.027478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.027478 (E_RNA) where: Base-Base interactions energy: -48.741 where: short stacking energy: -33.195 Base-Backbone interact. energy: -0.393 local terms energy: -48.893083 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -5.068 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -87.481640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.481640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.481640 (E_RNA) where: Base-Base interactions energy: -24.331 where: short stacking energy: -23.978 Base-Backbone interact. energy: 0.173 local terms energy: -63.323664 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -3.231 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: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -86.021723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.021723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.021723 (E_RNA) where: Base-Base interactions energy: -22.922 where: short stacking energy: -22.922 Base-Backbone interact. energy: -0.102 local terms energy: -62.997768 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -3.712 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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -242.426161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.426161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.426161 (E_RNA) where: Base-Base interactions energy: -164.488 where: short stacking energy: -69.394 Base-Backbone interact. energy: 0.307 local terms energy: -78.245400 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -247.841101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.841101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.841101 (E_RNA) where: Base-Base interactions energy: -160.084 where: short stacking energy: -72.898 Base-Backbone interact. energy: -0.042 local terms energy: -87.714838 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -18.660 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -198.250626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.250626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.250626 (E_RNA) where: Base-Base interactions energy: -120.786 where: short stacking energy: -63.583 Base-Backbone interact. energy: -0.005 local terms energy: -77.459764 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -17.884 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -184.321729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.321729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321729 (E_RNA) where: Base-Base interactions energy: -114.325 where: short stacking energy: -55.294 Base-Backbone interact. energy: -0.157 local terms energy: -69.839723 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -160.620735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.620735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.620735 (E_RNA) where: Base-Base interactions energy: -87.558 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.724 local terms energy: -72.339169 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -115.061095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.061095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.061095 (E_RNA) where: Base-Base interactions energy: -43.791 where: short stacking energy: -43.791 Base-Backbone interact. energy: -0.002 local terms energy: -71.267877 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -10.074 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -96.915783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.915783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.915783 (E_RNA) where: Base-Base interactions energy: -38.574 where: short stacking energy: -29.399 Base-Backbone interact. energy: -0.352 local terms energy: -57.989856 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -90.864383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.864383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.864383 (E_RNA) where: Base-Base interactions energy: -30.706 where: short stacking energy: -23.773 Base-Backbone interact. energy: -1.340 local terms energy: -58.818413 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: 2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -92.485030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.485030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.485030 (E_RNA) where: Base-Base interactions energy: -39.663 where: short stacking energy: -24.718 Base-Backbone interact. energy: -0.832 local terms energy: -51.989958 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -2.853 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -81.647392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.647392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.647392 (E_RNA) where: Base-Base interactions energy: -24.997 where: short stacking energy: -19.182 Base-Backbone interact. energy: 0.614 local terms energy: -57.264511 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -247.524857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.524857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.524857 (E_RNA) where: Base-Base interactions energy: -168.393 where: short stacking energy: -54.470 Base-Backbone interact. energy: -0.082 local terms energy: -79.049881 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -244.836589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.836589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.836589 (E_RNA) where: Base-Base interactions energy: -160.198 where: short stacking energy: -68.513 Base-Backbone interact. energy: -0.026 local terms energy: -84.612138 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -201.396201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.396201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.396201 (E_RNA) where: Base-Base interactions energy: -125.007 where: short stacking energy: -53.239 Base-Backbone interact. energy: -0.624 local terms energy: -75.764958 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -201.152689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.152689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.152689 (E_RNA) where: Base-Base interactions energy: -120.218 where: short stacking energy: -63.767 Base-Backbone interact. energy: -0.083 local terms energy: -80.852423 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -17.227 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: 170 Temperature: 1.100000 Total energy: -182.196696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.196696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.196696 (E_RNA) where: Base-Base interactions energy: -104.811 where: short stacking energy: -41.539 Base-Backbone interact. energy: -0.021 local terms energy: -77.364846 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -157.303526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.303526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.303526 (E_RNA) where: Base-Base interactions energy: -95.431 where: short stacking energy: -43.821 Base-Backbone interact. energy: -0.683 local terms energy: -61.190054 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -7.889 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: 170 Temperature: 1.200000 Total energy: -99.803331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.803331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.803331 (E_RNA) where: Base-Base interactions energy: -33.723 where: short stacking energy: -28.536 Base-Backbone interact. energy: -0.193 local terms energy: -65.887424 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -102.298985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.298985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.298985 (E_RNA) where: Base-Base interactions energy: -51.542 where: short stacking energy: -41.360 Base-Backbone interact. energy: -0.057 local terms energy: -50.700791 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -7.486 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -5.868 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: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -84.368864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.368864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.368864 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.110 local terms energy: -47.422385 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -2.131 tors. eta vs tors. theta energy: -2.937 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: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -84.719932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.719932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.719932 (E_RNA) where: Base-Base interactions energy: -24.174 where: short stacking energy: -20.030 Base-Backbone interact. energy: -0.406 local terms energy: -60.139479 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -241.713357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.713357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.713357 (E_RNA) where: Base-Base interactions energy: -165.509 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.854 local terms energy: -75.349720 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -14.822 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -244.842887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.842887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.842887 (E_RNA) where: Base-Base interactions energy: -158.392 where: short stacking energy: -74.306 Base-Backbone interact. energy: -0.022 local terms energy: -86.429143 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -208.095088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.095088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.095088 (E_RNA) where: Base-Base interactions energy: -125.990 where: short stacking energy: -66.547 Base-Backbone interact. energy: -0.642 local terms energy: -81.463834 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -184.472182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.472182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.472182 (E_RNA) where: Base-Base interactions energy: -104.680 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.725 local terms energy: -79.067510 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -209.167384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.167384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.167384 (E_RNA) where: Base-Base interactions energy: -126.237 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.148 local terms energy: -82.782210 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -141.434284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.434284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.434284 (E_RNA) where: Base-Base interactions energy: -85.182 where: short stacking energy: -42.170 Base-Backbone interact. energy: 0.905 local terms energy: -57.157769 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -100.288204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.288204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.288204 (E_RNA) where: Base-Base interactions energy: -42.508 where: short stacking energy: -28.752 Base-Backbone interact. energy: -0.586 local terms energy: -57.194172 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: 1.645 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -105.675754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.675754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.675754 (E_RNA) where: Base-Base interactions energy: -36.483 where: short stacking energy: -35.202 Base-Backbone interact. energy: -0.162 local terms energy: -69.030435 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -76.633391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.633391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.633391 (E_RNA) where: Base-Base interactions energy: -28.350 where: short stacking energy: -29.150 Base-Backbone interact. energy: -0.372 local terms energy: -47.911317 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -87.635807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.635807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.635807 (E_RNA) where: Base-Base interactions energy: -41.126 where: short stacking energy: -35.481 Base-Backbone interact. energy: -0.202 local terms energy: -46.308316 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -0.468 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -248.684143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.684143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.684143 (E_RNA) where: Base-Base interactions energy: -163.455 where: short stacking energy: -64.326 Base-Backbone interact. energy: -0.291 local terms energy: -84.938762 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -19.164 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -247.927818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.927818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.927818 (E_RNA) where: Base-Base interactions energy: -157.149 where: short stacking energy: -64.254 Base-Backbone interact. energy: -0.001 local terms energy: -90.777905 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -21.876 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -208.169019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.169019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.169019 (E_RNA) where: Base-Base interactions energy: -118.363 where: short stacking energy: -62.505 Base-Backbone interact. energy: -0.495 local terms energy: -89.310322 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -21.238 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -190.685898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.685898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.685898 (E_RNA) where: Base-Base interactions energy: -115.018 where: short stacking energy: -59.668 Base-Backbone interact. energy: 0.638 local terms energy: -76.306041 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -15.642 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -222.292682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.292682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.292682 (E_RNA) where: Base-Base interactions energy: -136.860 where: short stacking energy: -71.459 Base-Backbone interact. energy: 0.955 local terms energy: -86.387020 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -21.121 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -131.975838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.975838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.975838 (E_RNA) where: Base-Base interactions energy: -75.233 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.236 local terms energy: -56.506652 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -2.091 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -115.028432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.028432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.028432 (E_RNA) where: Base-Base interactions energy: -43.320 where: short stacking energy: -42.009 Base-Backbone interact. energy: -0.037 local terms energy: -71.672178 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -78.698534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.698534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.698534 (E_RNA) where: Base-Base interactions energy: -26.287 where: short stacking energy: -21.229 Base-Backbone interact. energy: -0.380 local terms energy: -52.031594 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: 1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -93.432809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.432809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.432809 (E_RNA) where: Base-Base interactions energy: -28.644 where: short stacking energy: -26.138 Base-Backbone interact. energy: -0.115 local terms energy: -64.674057 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -74.927482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.927482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.927482 (E_RNA) where: Base-Base interactions energy: -18.319 where: short stacking energy: -13.144 Base-Backbone interact. energy: -0.864 local terms energy: -55.745328 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -250.987461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.987461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.987461 (E_RNA) where: Base-Base interactions energy: -167.015 where: short stacking energy: -61.336 Base-Backbone interact. energy: -0.309 local terms energy: -83.663163 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -255.358830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.358830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.358830 (E_RNA) where: Base-Base interactions energy: -161.466 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.074 local terms energy: -93.818737 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -22.635 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: 173 Temperature: 1.000000 Total energy: -203.054186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.054186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.054186 (E_RNA) where: Base-Base interactions energy: -127.555 where: short stacking energy: -64.958 Base-Backbone interact. energy: -0.002 local terms energy: -75.497690 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -19.844 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -222.549723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.549723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.549723 (E_RNA) where: Base-Base interactions energy: -138.032 where: short stacking energy: -71.178 Base-Backbone interact. energy: -0.021 local terms energy: -84.496171 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -178.940225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.940225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.940225 (E_RNA) where: Base-Base interactions energy: -97.799 where: short stacking energy: -42.959 Base-Backbone interact. energy: -0.143 local terms energy: -80.998465 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -19.434 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: 173 Temperature: 1.150000 Total energy: -111.528519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.528519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.528519 (E_RNA) where: Base-Base interactions energy: -46.722 where: short stacking energy: -46.722 Base-Backbone interact. energy: -0.107 local terms energy: -64.699455 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -104.122670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.122670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.122670 (E_RNA) where: Base-Base interactions energy: -42.395 where: short stacking energy: -32.780 Base-Backbone interact. energy: -0.398 local terms energy: -61.330264 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -109.506573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.506573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.506573 (E_RNA) where: Base-Base interactions energy: -42.143 where: short stacking energy: -42.143 Base-Backbone interact. energy: -0.075 local terms energy: -67.289165 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -91.772410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.772410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.772410 (E_RNA) where: Base-Base interactions energy: -32.390 where: short stacking energy: -26.718 Base-Backbone interact. energy: -0.834 local terms energy: -58.547898 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -91.310179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.310179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.310179 (E_RNA) where: Base-Base interactions energy: -34.282 where: short stacking energy: -22.311 Base-Backbone interact. energy: -0.205 local terms energy: -56.823833 where: bonds (distance) C4'-P energy: -8.580 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -7.367 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -260.033692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.033692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.033692 (E_RNA) where: Base-Base interactions energy: -169.383 where: short stacking energy: -77.705 Base-Backbone interact. energy: -0.032 local terms energy: -90.619450 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -238.322974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.322974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.322974 (E_RNA) where: Base-Base interactions energy: -162.158 where: short stacking energy: -60.253 Base-Backbone interact. energy: -0.420 local terms energy: -75.744251 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -13.307 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -203.188897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.188897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.188897 (E_RNA) where: Base-Base interactions energy: -120.958 where: short stacking energy: -45.892 Base-Backbone interact. energy: -0.109 local terms energy: -82.121657 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -202.675587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.675587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.675587 (E_RNA) where: Base-Base interactions energy: -117.818 where: short stacking energy: -60.688 Base-Backbone interact. energy: -0.023 local terms energy: -84.834313 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -185.889729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.889729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.889729 (E_RNA) where: Base-Base interactions energy: -113.013 where: short stacking energy: -48.574 Base-Backbone interact. energy: -0.164 local terms energy: -72.713179 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -98.510939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.510939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.510939 (E_RNA) where: Base-Base interactions energy: -46.187 where: short stacking energy: -27.769 Base-Backbone interact. energy: -0.145 local terms energy: -52.178726 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: 2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -123.805801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.805801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.805801 (E_RNA) where: Base-Base interactions energy: -53.485 where: short stacking energy: -22.640 Base-Backbone interact. energy: -0.205 local terms energy: -70.115547 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -91.502352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.502352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.502352 (E_RNA) where: Base-Base interactions energy: -27.874 where: short stacking energy: -27.874 Base-Backbone interact. energy: -1.126 local terms energy: -62.502726 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -81.175318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.175318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.175318 (E_RNA) where: Base-Base interactions energy: -23.358 where: short stacking energy: -23.011 Base-Backbone interact. energy: -0.166 local terms energy: -57.651416 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: 1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -79.936066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.936066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.936066 (E_RNA) where: Base-Base interactions energy: -23.029 where: short stacking energy: -16.297 Base-Backbone interact. energy: -0.153 local terms energy: -56.753938 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -260.077235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.077235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.077235 (E_RNA) where: Base-Base interactions energy: -166.891 where: short stacking energy: -73.186 Base-Backbone interact. energy: -0.010 local terms energy: -93.175288 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -25.609 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -235.415817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.415817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.415817 (E_RNA) where: Base-Base interactions energy: -158.969 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.054 local terms energy: -76.392431 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -213.488078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.488078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.488078 (E_RNA) where: Base-Base interactions energy: -135.398 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.271 local terms energy: -77.819275 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -196.987925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.987925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.987925 (E_RNA) where: Base-Base interactions energy: -115.279 where: short stacking energy: -57.913 Base-Backbone interact. energy: -0.006 local terms energy: -81.702854 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -17.442 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -190.710401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.710401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.710401 (E_RNA) where: Base-Base interactions energy: -113.992 where: short stacking energy: -52.794 Base-Backbone interact. energy: -0.026 local terms energy: -76.691913 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -153.520861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.520861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.520861 (E_RNA) where: Base-Base interactions energy: -82.564 where: short stacking energy: -39.754 Base-Backbone interact. energy: -0.128 local terms energy: -70.828374 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -102.152222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.152222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.152222 (E_RNA) where: Base-Base interactions energy: -50.490 where: short stacking energy: -46.777 Base-Backbone interact. energy: -0.158 local terms energy: -51.504157 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -4.096 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -97.050422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.050422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.050422 (E_RNA) where: Base-Base interactions energy: -33.235 where: short stacking energy: -28.638 Base-Backbone interact. energy: 0.457 local terms energy: -64.272236 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -93.591123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.591123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.591123 (E_RNA) where: Base-Base interactions energy: -33.800 where: short stacking energy: -28.761 Base-Backbone interact. energy: -0.499 local terms energy: -59.291824 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -72.739534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.739534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.739534 (E_RNA) where: Base-Base interactions energy: -20.040 where: short stacking energy: -20.040 Base-Backbone interact. energy: -0.062 local terms energy: -52.637658 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -259.296171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.296171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.296171 (E_RNA) where: Base-Base interactions energy: -159.810 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.007 local terms energy: -99.478856 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -24.267 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: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -233.795550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.795550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.795550 (E_RNA) where: Base-Base interactions energy: -157.133 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.394 local terms energy: -76.269192 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -20.766 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: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -226.536064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.536064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.536064 (E_RNA) where: Base-Base interactions energy: -154.643 where: short stacking energy: -53.322 Base-Backbone interact. energy: -0.396 local terms energy: -71.496427 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -194.120018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.120018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.120018 (E_RNA) where: Base-Base interactions energy: -124.160 where: short stacking energy: -49.225 Base-Backbone interact. energy: -0.469 local terms energy: -69.491471 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -168.993290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.993290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.993290 (E_RNA) where: Base-Base interactions energy: -103.102 where: short stacking energy: -53.368 Base-Backbone interact. energy: -0.057 local terms energy: -65.833765 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -195.882608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.882608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.882608 (E_RNA) where: Base-Base interactions energy: -118.901 where: short stacking energy: -59.997 Base-Backbone interact. energy: 0.600 local terms energy: -77.581679 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -102.457977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.457977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.457977 (E_RNA) where: Base-Base interactions energy: -33.768 where: short stacking energy: -32.068 Base-Backbone interact. energy: -0.057 local terms energy: -68.633071 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -91.822235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.822235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.822235 (E_RNA) where: Base-Base interactions energy: -25.675 where: short stacking energy: -24.121 Base-Backbone interact. energy: -0.202 local terms energy: -65.945283 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -84.572250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.572250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.572250 (E_RNA) where: Base-Base interactions energy: -35.381 where: short stacking energy: -28.235 Base-Backbone interact. energy: -0.094 local terms energy: -49.097221 where: bonds (distance) C4'-P energy: -5.627 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -85.526044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.526044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.526044 (E_RNA) where: Base-Base interactions energy: -32.188 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.222 local terms energy: -53.116148 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: 1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -265.848958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.848958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.848958 (E_RNA) where: Base-Base interactions energy: -180.215 where: short stacking energy: -83.366 Base-Backbone interact. energy: -0.020 local terms energy: -85.613961 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -24.348 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: 177 Temperature: 0.950000 Total energy: -232.519284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.519284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.519284 (E_RNA) where: Base-Base interactions energy: -145.088 where: short stacking energy: -65.743 Base-Backbone interact. energy: -0.064 local terms energy: -87.367341 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -9.962 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: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -242.457383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.457383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.457383 (E_RNA) where: Base-Base interactions energy: -161.634 where: short stacking energy: -70.185 Base-Backbone interact. energy: -0.148 local terms energy: -80.675458 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -193.929086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.929086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.929086 (E_RNA) where: Base-Base interactions energy: -107.307 where: short stacking energy: -57.239 Base-Backbone interact. energy: -0.095 local terms energy: -86.527719 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -20.442 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -154.157497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.157497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.157497 (E_RNA) where: Base-Base interactions energy: -79.462 where: short stacking energy: -43.546 Base-Backbone interact. energy: -0.016 local terms energy: -74.678589 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -183.804869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.804869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.804869 (E_RNA) where: Base-Base interactions energy: -118.262 where: short stacking energy: -55.479 Base-Backbone interact. energy: -0.067 local terms energy: -65.476418 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -14.091 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -92.961391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.961391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.961391 (E_RNA) where: Base-Base interactions energy: -32.583 where: short stacking energy: -21.699 Base-Backbone interact. energy: 0.329 local terms energy: -60.706934 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -90.808345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.808345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.808345 (E_RNA) where: Base-Base interactions energy: -40.983 where: short stacking energy: -26.501 Base-Backbone interact. energy: -0.189 local terms energy: -49.635898 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -99.925408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.925408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.925408 (E_RNA) where: Base-Base interactions energy: -38.128 where: short stacking energy: -29.439 Base-Backbone interact. energy: -0.234 local terms energy: -61.563429 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -85.982419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.982419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.982419 (E_RNA) where: Base-Base interactions energy: -29.608 where: short stacking energy: -19.485 Base-Backbone interact. energy: 1.090 local terms energy: -57.463809 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -0.358 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -253.682384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.682384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.682384 (E_RNA) where: Base-Base interactions energy: -161.936 where: short stacking energy: -76.027 Base-Backbone interact. energy: -0.000 local terms energy: -91.746189 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -221.499254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.499254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.499254 (E_RNA) where: Base-Base interactions energy: -145.772 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.023 local terms energy: -75.705092 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -220.013160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.013160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.013160 (E_RNA) where: Base-Base interactions energy: -146.446 where: short stacking energy: -58.475 Base-Backbone interact. energy: 0.812 local terms energy: -74.379685 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -11.865 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: 178 Temperature: 1.050000 Total energy: -184.738017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.738017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.738017 (E_RNA) where: Base-Base interactions energy: -105.436 where: short stacking energy: -56.189 Base-Backbone interact. energy: -0.071 local terms energy: -79.230999 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -17.467 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: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -150.467188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.467188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.467188 (E_RNA) where: Base-Base interactions energy: -86.916 where: short stacking energy: -43.155 Base-Backbone interact. energy: -0.213 local terms energy: -63.339033 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -116.444109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.444109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.444109 (E_RNA) where: Base-Base interactions energy: -55.871 where: short stacking energy: -42.662 Base-Backbone interact. energy: -0.110 local terms energy: -60.462427 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -8.907 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -110.185963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.185963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.185963 (E_RNA) where: Base-Base interactions energy: -41.261 where: short stacking energy: -41.261 Base-Backbone interact. energy: -0.172 local terms energy: -68.753473 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -10.215 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -91.770650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.770650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.770650 (E_RNA) where: Base-Base interactions energy: -43.015 where: short stacking energy: -32.864 Base-Backbone interact. energy: 2.233 local terms energy: -50.988722 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -96.904415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.904415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.904415 (E_RNA) where: Base-Base interactions energy: -37.508 where: short stacking energy: -29.951 Base-Backbone interact. energy: -0.377 local terms energy: -59.019800 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -86.563809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.563809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.563809 (E_RNA) where: Base-Base interactions energy: -31.883 where: short stacking energy: -20.325 Base-Backbone interact. energy: -0.258 local terms energy: -54.423005 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -266.040537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.040537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.040537 (E_RNA) where: Base-Base interactions energy: -176.909 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.087 local terms energy: -89.044539 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -215.348501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.348501 (E_RNA) where: Base-Base interactions energy: -125.441 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.326 local terms energy: -89.581944 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -221.107350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.107350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.107350 (E_RNA) where: Base-Base interactions energy: -152.555 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.891 local terms energy: -67.661588 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -8.941 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: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -192.312343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.312343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.312343 (E_RNA) where: Base-Base interactions energy: -117.581 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.927 local terms energy: -73.803969 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -12.435 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -143.784160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.784160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.784160 (E_RNA) where: Base-Base interactions energy: -91.322 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.070 local terms energy: -52.392061 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -10.572 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -99.889693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.889693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.889693 (E_RNA) where: Base-Base interactions energy: -38.071 where: short stacking energy: -38.071 Base-Backbone interact. energy: -0.034 local terms energy: -61.784138 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -91.808130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.808130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.808130 (E_RNA) where: Base-Base interactions energy: -29.259 where: short stacking energy: -24.897 Base-Backbone interact. energy: 0.385 local terms energy: -62.934072 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -5.826 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -82.696953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.696953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.696953 (E_RNA) where: Base-Base interactions energy: -21.661 where: short stacking energy: -19.736 Base-Backbone interact. energy: 0.083 local terms energy: -61.119255 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -107.169087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.169087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.169087 (E_RNA) where: Base-Base interactions energy: -57.902 where: short stacking energy: -40.982 Base-Backbone interact. energy: 3.728 local terms energy: -52.995145 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -2.589 tors. eta vs tors. theta energy: -6.915 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -85.814115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.814115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.814115 (E_RNA) where: Base-Base interactions energy: -34.439 where: short stacking energy: -33.890 Base-Backbone interact. energy: -0.041 local terms energy: -51.334356 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -10.362 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -262.589282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.589282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.589282 (E_RNA) where: Base-Base interactions energy: -166.933 where: short stacking energy: -79.574 Base-Backbone interact. energy: -0.008 local terms energy: -95.648315 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -234.228926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.228926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.228926 (E_RNA) where: Base-Base interactions energy: -147.202 where: short stacking energy: -66.961 Base-Backbone interact. energy: -0.406 local terms energy: -86.620692 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -220.576013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.576013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.576013 (E_RNA) where: Base-Base interactions energy: -137.026 where: short stacking energy: -55.336 Base-Backbone interact. energy: -0.360 local terms energy: -83.189684 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -15.252 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: 180 Temperature: 1.050000 Total energy: -187.770004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.770004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.770004 (E_RNA) where: Base-Base interactions energy: -107.838 where: short stacking energy: -64.657 Base-Backbone interact. energy: -0.372 local terms energy: -79.559549 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -119.884485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.884485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.884485 (E_RNA) where: Base-Base interactions energy: -54.140 where: short stacking energy: -31.428 Base-Backbone interact. energy: -0.359 local terms energy: -65.385907 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -5.712 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -128.920592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.920592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.920592 (E_RNA) where: Base-Base interactions energy: -69.537 where: short stacking energy: -37.091 Base-Backbone interact. energy: -0.037 local terms energy: -59.347111 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -120.891530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.891530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.891530 (E_RNA) where: Base-Base interactions energy: -65.423 where: short stacking energy: -37.527 Base-Backbone interact. energy: -0.087 local terms energy: -55.382029 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -85.449179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.449179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.449179 (E_RNA) where: Base-Base interactions energy: -25.721 where: short stacking energy: -19.650 Base-Backbone interact. energy: -0.793 local terms energy: -58.935212 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -78.983088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.983088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.983088 (E_RNA) where: Base-Base interactions energy: -25.267 where: short stacking energy: -22.262 Base-Backbone interact. energy: -0.017 local terms energy: -53.699151 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -79.311597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.311597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.311597 (E_RNA) where: Base-Base interactions energy: -23.952 where: short stacking energy: -23.756 Base-Backbone interact. energy: -0.129 local terms energy: -55.230266 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -3.500 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -254.902636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.902636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.902636 (E_RNA) where: Base-Base interactions energy: -165.267 where: short stacking energy: -73.870 Base-Backbone interact. energy: -0.015 local terms energy: -89.621093 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -254.827289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.827289 (E_RNA) where: Base-Base interactions energy: -166.710 where: short stacking energy: -64.770 Base-Backbone interact. energy: -0.062 local terms energy: -88.054889 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -20.478 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: 181 Temperature: 1.000000 Total energy: -214.986284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.986284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.986284 (E_RNA) where: Base-Base interactions energy: -135.872 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.369 local terms energy: -78.745154 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -180.426670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.426670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.426670 (E_RNA) where: Base-Base interactions energy: -107.943 where: short stacking energy: -58.052 Base-Backbone interact. energy: -0.134 local terms energy: -72.349596 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -148.291209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.291209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.291209 (E_RNA) where: Base-Base interactions energy: -80.470 where: short stacking energy: -37.093 Base-Backbone interact. energy: -0.369 local terms energy: -67.452131 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -8.055 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -103.694515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.694515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.694515 (E_RNA) where: Base-Base interactions energy: -41.345 where: short stacking energy: -41.345 Base-Backbone interact. energy: -0.389 local terms energy: -61.960518 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -133.094995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.094995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.094995 (E_RNA) where: Base-Base interactions energy: -77.140 where: short stacking energy: -40.085 Base-Backbone interact. energy: -0.211 local terms energy: -55.744069 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -3.767 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -89.758174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.758174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.758174 (E_RNA) where: Base-Base interactions energy: -31.250 where: short stacking energy: -31.250 Base-Backbone interact. energy: -0.408 local terms energy: -58.100124 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -86.082783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.082783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.082783 (E_RNA) where: Base-Base interactions energy: -41.726 where: short stacking energy: -23.451 Base-Backbone interact. energy: -0.295 local terms energy: -44.061519 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: 4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -80.852073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.852073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.852073 (E_RNA) where: Base-Base interactions energy: -33.538 where: short stacking energy: -32.221 Base-Backbone interact. energy: -0.252 local terms energy: -47.062296 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -270.919378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.919378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.919378 (E_RNA) where: Base-Base interactions energy: -185.204 where: short stacking energy: -75.411 Base-Backbone interact. energy: -0.270 local terms energy: -85.444831 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -24.721 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -247.958030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.958030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.958030 (E_RNA) where: Base-Base interactions energy: -161.059 where: short stacking energy: -74.577 Base-Backbone interact. energy: -0.041 local terms energy: -86.857826 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -229.465532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.465532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.465532 (E_RNA) where: Base-Base interactions energy: -143.438 where: short stacking energy: -56.888 Base-Backbone interact. energy: 1.090 local terms energy: -87.117733 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -179.971621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.971621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.971621 (E_RNA) where: Base-Base interactions energy: -110.084 where: short stacking energy: -46.478 Base-Backbone interact. energy: -0.411 local terms energy: -69.476518 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -126.860350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.860350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.860350 (E_RNA) where: Base-Base interactions energy: -58.221 where: short stacking energy: -45.177 Base-Backbone interact. energy: -0.010 local terms energy: -68.629281 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -106.484616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.484616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.484616 (E_RNA) where: Base-Base interactions energy: -39.847 where: short stacking energy: -38.586 Base-Backbone interact. energy: 0.293 local terms energy: -66.931312 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -94.217286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.217286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.217286 (E_RNA) where: Base-Base interactions energy: -39.563 where: short stacking energy: -27.289 Base-Backbone interact. energy: -0.269 local terms energy: -54.385724 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -2.661 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: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -91.213386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.213386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.213386 (E_RNA) where: Base-Base interactions energy: -36.420 where: short stacking energy: -27.711 Base-Backbone interact. energy: -0.281 local terms energy: -54.512192 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -87.869244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.869244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.869244 (E_RNA) where: Base-Base interactions energy: -30.474 where: short stacking energy: -30.474 Base-Backbone interact. energy: 0.131 local terms energy: -57.526591 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -2.043 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: 182 Temperature: 1.350000 Total energy: -83.824381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.824381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.824381 (E_RNA) where: Base-Base interactions energy: -27.885 where: short stacking energy: -25.094 Base-Backbone interact. energy: 0.294 local terms energy: -56.232734 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -271.813542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.813542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.813542 (E_RNA) where: Base-Base interactions energy: -184.735 where: short stacking energy: -75.698 Base-Backbone interact. energy: -0.211 local terms energy: -86.867761 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -244.764829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.764829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.764829 (E_RNA) where: Base-Base interactions energy: -162.782 where: short stacking energy: -71.283 Base-Backbone interact. energy: -0.349 local terms energy: -81.633596 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -232.165704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.165704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.165704 (E_RNA) where: Base-Base interactions energy: -148.259 where: short stacking energy: -70.186 Base-Backbone interact. energy: -0.021 local terms energy: -83.886562 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -155.088046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.088046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.088046 (E_RNA) where: Base-Base interactions energy: -75.071 where: short stacking energy: -48.168 Base-Backbone interact. energy: -0.138 local terms energy: -79.878995 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -173.197703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.197703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.197703 (E_RNA) where: Base-Base interactions energy: -102.413 where: short stacking energy: -46.600 Base-Backbone interact. energy: -0.750 local terms energy: -70.034878 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -104.446879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.446879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.446879 (E_RNA) where: Base-Base interactions energy: -47.074 where: short stacking energy: -27.933 Base-Backbone interact. energy: -0.602 local terms energy: -56.770981 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -1.144 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -95.334538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.334538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.334538 (E_RNA) where: Base-Base interactions energy: -26.979 where: short stacking energy: -26.979 Base-Backbone interact. energy: -0.090 local terms energy: -68.264982 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -10.971 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -88.081632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.081632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.081632 (E_RNA) where: Base-Base interactions energy: -29.202 where: short stacking energy: -29.077 Base-Backbone interact. energy: -0.052 local terms energy: -58.827757 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -4.298 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -94.964972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.964972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.964972 (E_RNA) where: Base-Base interactions energy: -31.545 where: short stacking energy: -31.545 Base-Backbone interact. energy: -0.010 local terms energy: -63.409632 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -92.165087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.165087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.165087 (E_RNA) where: Base-Base interactions energy: -35.175 where: short stacking energy: -28.814 Base-Backbone interact. energy: -0.164 local terms energy: -56.825609 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -258.681685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.681685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.681685 (E_RNA) where: Base-Base interactions energy: -164.231 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.002 local terms energy: -94.448395 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -23.685 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -247.876031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.876031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.876031 (E_RNA) where: Base-Base interactions energy: -158.114 where: short stacking energy: -57.341 Base-Backbone interact. energy: -0.353 local terms energy: -89.408899 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -236.789873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.789873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.789873 (E_RNA) where: Base-Base interactions energy: -147.038 where: short stacking energy: -65.289 Base-Backbone interact. energy: -0.124 local terms energy: -89.627664 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -176.934130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.934130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.934130 (E_RNA) where: Base-Base interactions energy: -96.232 where: short stacking energy: -67.421 Base-Backbone interact. energy: -0.722 local terms energy: -79.980035 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -128.336996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.336996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.336996 (E_RNA) where: Base-Base interactions energy: -55.173 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.115 local terms energy: -73.049464 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -13.702 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -110.260868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.260868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.260868 (E_RNA) where: Base-Base interactions energy: -45.806 where: short stacking energy: -33.986 Base-Backbone interact. energy: -0.153 local terms energy: -64.301751 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -89.627451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.627451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.627451 (E_RNA) where: Base-Base interactions energy: -37.266 where: short stacking energy: -33.203 Base-Backbone interact. energy: 0.267 local terms energy: -52.628523 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -100.299193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.299193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.299193 (E_RNA) where: Base-Base interactions energy: -36.441 where: short stacking energy: -29.419 Base-Backbone interact. energy: -0.510 local terms energy: -63.348120 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -84.028277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.028277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.028277 (E_RNA) where: Base-Base interactions energy: -31.246 where: short stacking energy: -28.757 Base-Backbone interact. energy: -0.121 local terms energy: -52.660374 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -2.266 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -89.178022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.178022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.178022 (E_RNA) where: Base-Base interactions energy: -31.059 where: short stacking energy: -24.266 Base-Backbone interact. energy: -0.501 local terms energy: -57.617406 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: -0.597 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -260.535686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.535686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.535686 (E_RNA) where: Base-Base interactions energy: -163.665 where: short stacking energy: -76.959 Base-Backbone interact. energy: -0.081 local terms energy: -96.788927 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -231.700026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.700026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.700026 (E_RNA) where: Base-Base interactions energy: -145.285 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.067 local terms energy: -86.347652 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -224.686414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.686414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.686414 (E_RNA) where: Base-Base interactions energy: -146.011 where: short stacking energy: -56.036 Base-Backbone interact. energy: -0.430 local terms energy: -78.245094 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -14.357 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: 185 Temperature: 1.050000 Total energy: -169.932137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.932137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.932137 (E_RNA) where: Base-Base interactions energy: -98.265 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.154 local terms energy: -71.512424 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -124.746498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.746498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.746498 (E_RNA) where: Base-Base interactions energy: -55.910 where: short stacking energy: -36.607 Base-Backbone interact. energy: -0.129 local terms energy: -68.707686 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -95.330373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.330373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.330373 (E_RNA) where: Base-Base interactions energy: -33.851 where: short stacking energy: -33.851 Base-Backbone interact. energy: 0.516 local terms energy: -61.994689 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -3.627 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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -97.074809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.074809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.074809 (E_RNA) where: Base-Base interactions energy: -36.902 where: short stacking energy: -34.754 Base-Backbone interact. energy: -0.472 local terms energy: -59.701503 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -8.868 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -87.048851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.048851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.048851 (E_RNA) where: Base-Base interactions energy: -33.524 where: short stacking energy: -32.823 Base-Backbone interact. energy: 1.711 local terms energy: -55.235526 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -0.704 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: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -96.313437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.313437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.313437 (E_RNA) where: Base-Base interactions energy: -38.572 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.127 local terms energy: -57.614950 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: 0.448 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: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -73.988494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.988494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.988494 (E_RNA) where: Base-Base interactions energy: -26.036 where: short stacking energy: -20.167 Base-Backbone interact. energy: -0.668 local terms energy: -47.285095 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -1.586 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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -250.603635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.603635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.603635 (E_RNA) where: Base-Base interactions energy: -157.598 where: short stacking energy: -71.844 Base-Backbone interact. energy: -0.049 local terms energy: -92.956750 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -235.252351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.252351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.252351 (E_RNA) where: Base-Base interactions energy: -143.212 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.161 local terms energy: -91.879519 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -237.421415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.421415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.421415 (E_RNA) where: Base-Base interactions energy: -155.036 where: short stacking energy: -66.569 Base-Backbone interact. energy: -0.221 local terms energy: -82.164427 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -160.651654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.651654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.651654 (E_RNA) where: Base-Base interactions energy: -85.467 where: short stacking energy: -44.186 Base-Backbone interact. energy: -0.248 local terms energy: -74.937258 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -11.836 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -119.537106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.537106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.537106 (E_RNA) where: Base-Base interactions energy: -55.231 where: short stacking energy: -29.497 Base-Backbone interact. energy: -0.131 local terms energy: -64.174627 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -109.723299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.723299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.723299 (E_RNA) where: Base-Base interactions energy: -36.539 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.191 local terms energy: -72.993309 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -103.532252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.532252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.532252 (E_RNA) where: Base-Base interactions energy: -44.544 where: short stacking energy: -27.589 Base-Backbone interact. energy: -0.243 local terms energy: -58.745276 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: 0.219 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: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -93.808792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.808792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.808792 (E_RNA) where: Base-Base interactions energy: -27.458 where: short stacking energy: -22.572 Base-Backbone interact. energy: -0.276 local terms energy: -66.075020 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -85.640967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.640967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.640967 (E_RNA) where: Base-Base interactions energy: -35.562 where: short stacking energy: -21.477 Base-Backbone interact. energy: -0.519 local terms energy: -49.559987 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -3.872 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: 186 Temperature: 1.350000 Total energy: -82.281734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.281734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.281734 (E_RNA) where: Base-Base interactions energy: -40.193 where: short stacking energy: -35.067 Base-Backbone interact. energy: -0.365 local terms energy: -41.723963 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: 2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -257.171010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.171010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.171010 (E_RNA) where: Base-Base interactions energy: -162.919 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.003 local terms energy: -94.248306 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -239.413712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.413712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.413712 (E_RNA) where: Base-Base interactions energy: -152.703 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.084 local terms energy: -86.627137 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -227.905220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.905220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.905220 (E_RNA) where: Base-Base interactions energy: -144.471 where: short stacking energy: -74.598 Base-Backbone interact. energy: 0.832 local terms energy: -84.265977 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -177.013392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.013392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.013392 (E_RNA) where: Base-Base interactions energy: -95.588 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.158 local terms energy: -81.267780 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -151.359563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.359563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.359563 (E_RNA) where: Base-Base interactions energy: -82.993 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.383 local terms energy: -67.983830 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -111.702869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.702869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.702869 (E_RNA) where: Base-Base interactions energy: -44.330 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.075 local terms energy: -67.297420 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -92.213215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.213215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.213215 (E_RNA) where: Base-Base interactions energy: -41.181 where: short stacking energy: -28.708 Base-Backbone interact. energy: -0.214 local terms energy: -50.818005 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -93.774991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.774991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.774991 (E_RNA) where: Base-Base interactions energy: -33.440 where: short stacking energy: -30.215 Base-Backbone interact. energy: -0.191 local terms energy: -60.144685 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -94.151606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.151606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.151606 (E_RNA) where: Base-Base interactions energy: -42.375 where: short stacking energy: -33.353 Base-Backbone interact. energy: -0.009 local terms energy: -51.767598 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -95.239510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.239510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.239510 (E_RNA) where: Base-Base interactions energy: -42.185 where: short stacking energy: -16.835 Base-Backbone interact. energy: -0.160 local terms energy: -52.894011 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -244.170637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.170637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.170637 (E_RNA) where: Base-Base interactions energy: -156.110 where: short stacking energy: -70.218 Base-Backbone interact. energy: 0.860 local terms energy: -88.920582 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -20.676 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -254.455813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.455813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.455813 (E_RNA) where: Base-Base interactions energy: -161.318 where: short stacking energy: -75.951 Base-Backbone interact. energy: -0.023 local terms energy: -93.114955 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -175.056784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.056784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.056784 (E_RNA) where: Base-Base interactions energy: -95.404 where: short stacking energy: -58.374 Base-Backbone interact. energy: -0.076 local terms energy: -79.577173 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -211.428338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.428338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.428338 (E_RNA) where: Base-Base interactions energy: -129.302 where: short stacking energy: -66.670 Base-Backbone interact. energy: -0.001 local terms energy: -82.124673 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -165.501304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.501304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.501304 (E_RNA) where: Base-Base interactions energy: -100.573 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.256 local terms energy: -64.671855 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -7.952 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -100.595805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.595805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.595805 (E_RNA) where: Base-Base interactions energy: -36.381 where: short stacking energy: -27.992 Base-Backbone interact. energy: -0.030 local terms energy: -64.184878 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -8.384 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -97.503190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.503190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.503190 (E_RNA) where: Base-Base interactions energy: -34.693 where: short stacking energy: -34.693 Base-Backbone interact. energy: -0.015 local terms energy: -62.795807 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -88.750458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.750458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.750458 (E_RNA) where: Base-Base interactions energy: -32.060 where: short stacking energy: -25.773 Base-Backbone interact. energy: 1.732 local terms energy: -58.421744 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -92.148000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.148000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.148000 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -29.510 Base-Backbone interact. energy: -0.185 local terms energy: -58.872667 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -4.999 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: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -82.955710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.955710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.955710 (E_RNA) where: Base-Base interactions energy: -21.474 where: short stacking energy: -16.497 Base-Backbone interact. energy: 3.395 local terms energy: -64.876368 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -4.597 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: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -230.587110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.587110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.587110 (E_RNA) where: Base-Base interactions energy: -151.573 where: short stacking energy: -56.639 Base-Backbone interact. energy: -0.304 local terms energy: -78.710132 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -247.621536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.621536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.621536 (E_RNA) where: Base-Base interactions energy: -163.095 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.154 local terms energy: -84.372218 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -188.588230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.588230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.588230 (E_RNA) where: Base-Base interactions energy: -104.603 where: short stacking energy: -64.244 Base-Backbone interact. energy: -0.109 local terms energy: -83.876786 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -11.545 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: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -230.595549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.595549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.595549 (E_RNA) where: Base-Base interactions energy: -148.893 where: short stacking energy: -70.117 Base-Backbone interact. energy: -0.510 local terms energy: -81.191958 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -168.002281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.002281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.002281 (E_RNA) where: Base-Base interactions energy: -93.962 where: short stacking energy: -48.989 Base-Backbone interact. energy: -0.098 local terms energy: -73.942085 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -107.169100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.169100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.169100 (E_RNA) where: Base-Base interactions energy: -39.066 where: short stacking energy: -36.990 Base-Backbone interact. energy: -0.719 local terms energy: -67.384507 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -12.222 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: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -101.234243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.234243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.234243 (E_RNA) where: Base-Base interactions energy: -43.183 where: short stacking energy: -38.131 Base-Backbone interact. energy: -0.240 local terms energy: -57.811197 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -107.887346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.887346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.887346 (E_RNA) where: Base-Base interactions energy: -38.651 where: short stacking energy: -23.724 Base-Backbone interact. energy: -0.389 local terms energy: -68.847756 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -6.455 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -80.384626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.384626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.384626 (E_RNA) where: Base-Base interactions energy: -35.331 where: short stacking energy: -17.124 Base-Backbone interact. energy: -0.520 local terms energy: -44.533010 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -2.801 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: 6.907 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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -82.451969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.451969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.451969 (E_RNA) where: Base-Base interactions energy: -30.245 where: short stacking energy: -28.706 Base-Backbone interact. energy: -0.236 local terms energy: -51.970221 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -258.213198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.213198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.213198 (E_RNA) where: Base-Base interactions energy: -168.074 where: short stacking energy: -75.807 Base-Backbone interact. energy: -0.488 local terms energy: -89.651491 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -24.100 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: 190 Temperature: 0.950000 Total energy: -220.515520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.515520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.515520 (E_RNA) where: Base-Base interactions energy: -140.900 where: short stacking energy: -58.620 Base-Backbone interact. energy: -0.927 local terms energy: -78.688448 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -15.929 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -237.479535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.479535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.479535 (E_RNA) where: Base-Base interactions energy: -144.634 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.004 local terms energy: -92.841126 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -191.983448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.983448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.983448 (E_RNA) where: Base-Base interactions energy: -120.221 where: short stacking energy: -61.981 Base-Backbone interact. energy: -1.172 local terms energy: -70.590512 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -5.940 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: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -190.938605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.938605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.938605 (E_RNA) where: Base-Base interactions energy: -108.312 where: short stacking energy: -52.156 Base-Backbone interact. energy: -0.217 local terms energy: -82.410152 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -114.966009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.966009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.966009 (E_RNA) where: Base-Base interactions energy: -42.367 where: short stacking energy: -35.415 Base-Backbone interact. energy: -0.180 local terms energy: -72.418945 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -4.122 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -100.712803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.712803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -39.591 where: short stacking energy: -35.467 Base-Backbone interact. energy: 0.740 local terms energy: -61.861835 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -5.109 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -100.152479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.152479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.152479 (E_RNA) where: Base-Base interactions energy: -47.591 where: short stacking energy: -33.978 Base-Backbone interact. energy: -0.710 local terms energy: -51.852405 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -4.307 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -97.392453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.392453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.392453 (E_RNA) where: Base-Base interactions energy: -37.455 where: short stacking energy: -31.097 Base-Backbone interact. energy: -0.091 local terms energy: -59.847312 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -8.347 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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -78.679552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.679552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.679552 (E_RNA) where: Base-Base interactions energy: -29.244 where: short stacking energy: -25.142 Base-Backbone interact. energy: 3.155 local terms energy: -52.590595 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -258.614566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.614566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.614566 (E_RNA) where: Base-Base interactions energy: -164.517 where: short stacking energy: -71.854 Base-Backbone interact. energy: -0.236 local terms energy: -93.861422 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -252.172478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.172478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.172478 (E_RNA) where: Base-Base interactions energy: -161.914 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.002 local terms energy: -90.255814 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -224.426883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.426883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.426883 (E_RNA) where: Base-Base interactions energy: -146.946 where: short stacking energy: -62.641 Base-Backbone interact. energy: -0.678 local terms energy: -76.802551 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -16.639 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -196.914794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.914794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.914794 (E_RNA) where: Base-Base interactions energy: -113.001 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.046 local terms energy: -83.868038 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -16.846 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: 191 Temperature: 1.100000 Total energy: -147.197654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.197654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.197654 (E_RNA) where: Base-Base interactions energy: -82.322 where: short stacking energy: -36.904 Base-Backbone interact. energy: -0.632 local terms energy: -64.243912 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -106.453251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.453251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.453251 (E_RNA) where: Base-Base interactions energy: -49.487 where: short stacking energy: -38.835 Base-Backbone interact. energy: 0.214 local terms energy: -57.179996 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -9.418 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -100.780779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.780779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.780779 (E_RNA) where: Base-Base interactions energy: -41.721 where: short stacking energy: -41.076 Base-Backbone interact. energy: 0.686 local terms energy: -59.745757 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -10.587 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -87.935169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.935169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.935169 (E_RNA) where: Base-Base interactions energy: -32.499 where: short stacking energy: -31.114 Base-Backbone interact. energy: -0.962 local terms energy: -54.474399 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -92.489258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.489258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.489258 (E_RNA) where: Base-Base interactions energy: -29.654 where: short stacking energy: -29.654 Base-Backbone interact. energy: -0.337 local terms energy: -62.497560 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -9.322 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -79.804320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.804320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.804320 (E_RNA) where: Base-Base interactions energy: -24.941 where: short stacking energy: -19.947 Base-Backbone interact. energy: -0.272 local terms energy: -54.591138 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -7.756 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -246.582955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.582955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.582955 (E_RNA) where: Base-Base interactions energy: -161.823 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.022 local terms energy: -84.738711 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -256.284744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.284744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.284744 (E_RNA) where: Base-Base interactions energy: -166.271 where: short stacking energy: -74.604 Base-Backbone interact. energy: -0.002 local terms energy: -90.011811 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -26.263 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -195.337267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.337267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.337267 (E_RNA) where: Base-Base interactions energy: -118.008 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.002 local terms energy: -77.327624 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -202.706199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.706199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.706199 (E_RNA) where: Base-Base interactions energy: -127.683 where: short stacking energy: -64.721 Base-Backbone interact. energy: -0.231 local terms energy: -74.791795 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -118.049251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.049251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.049251 (E_RNA) where: Base-Base interactions energy: -46.219 where: short stacking energy: -46.219 Base-Backbone interact. energy: -0.021 local terms energy: -71.808657 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -172.314015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.314015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.314015 (E_RNA) where: Base-Base interactions energy: -102.789 where: short stacking energy: -50.832 Base-Backbone interact. energy: -1.255 local terms energy: -68.270654 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -9.815 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -120.672543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.672543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.672543 (E_RNA) where: Base-Base interactions energy: -63.405 where: short stacking energy: -35.242 Base-Backbone interact. energy: -0.192 local terms energy: -57.075413 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -9.439 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -5.363 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -99.821939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.821939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.821939 (E_RNA) where: Base-Base interactions energy: -37.516 where: short stacking energy: -26.318 Base-Backbone interact. energy: -0.207 local terms energy: -62.098273 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -86.535445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.535445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.535445 (E_RNA) where: Base-Base interactions energy: -33.374 where: short stacking energy: -33.256 Base-Backbone interact. energy: -0.131 local terms energy: -53.030365 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -90.587009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.587009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.587009 (E_RNA) where: Base-Base interactions energy: -37.033 where: short stacking energy: -33.756 Base-Backbone interact. energy: -0.197 local terms energy: -53.356687 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -238.585514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.585514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.585514 (E_RNA) where: Base-Base interactions energy: -152.651 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.186 local terms energy: -85.748073 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -245.430856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.430856 (E_RNA) where: Base-Base interactions energy: -169.010 where: short stacking energy: -74.479 Base-Backbone interact. energy: 3.225 local terms energy: -79.645943 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -201.504175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.504175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.504175 (E_RNA) where: Base-Base interactions energy: -126.379 where: short stacking energy: -51.548 Base-Backbone interact. energy: -0.433 local terms energy: -74.691857 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -12.625 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: 193 Temperature: 1.050000 Total energy: -209.947356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.947356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.947356 (E_RNA) where: Base-Base interactions energy: -132.680 where: short stacking energy: -46.614 Base-Backbone interact. energy: 0.636 local terms energy: -77.904259 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -11.980 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: 193 Temperature: 1.100000 Total energy: -104.860121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.860121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.860121 (E_RNA) where: Base-Base interactions energy: -42.705 where: short stacking energy: -39.752 Base-Backbone interact. energy: -1.416 local terms energy: -60.739048 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -1.339 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: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -120.767574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.767574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.767574 (E_RNA) where: Base-Base interactions energy: -62.605 where: short stacking energy: -46.813 Base-Backbone interact. energy: -0.175 local terms energy: -57.987617 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -102.275440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.275440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.275440 (E_RNA) where: Base-Base interactions energy: -56.293 where: short stacking energy: -30.308 Base-Backbone interact. energy: -1.204 local terms energy: -44.778692 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: 2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -107.710747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.710747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.710747 (E_RNA) where: Base-Base interactions energy: -44.554 where: short stacking energy: -44.554 Base-Backbone interact. energy: 0.865 local terms energy: -64.021954 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -10.599 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: 193 Temperature: 1.300000 Total energy: -88.044067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.044067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.044067 (E_RNA) where: Base-Base interactions energy: -32.706 where: short stacking energy: -25.496 Base-Backbone interact. energy: 0.916 local terms energy: -56.254054 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: 4.684 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -91.179578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.179578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.179578 (E_RNA) where: Base-Base interactions energy: -39.587 where: short stacking energy: -26.048 Base-Backbone interact. energy: -0.272 local terms energy: -51.320775 where: bonds (distance) C4'-P energy: -9.303 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: 6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -257.978705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.978705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.978705 (E_RNA) where: Base-Base interactions energy: -169.372 where: short stacking energy: -77.694 Base-Backbone interact. energy: -0.019 local terms energy: -88.587928 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -237.721843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.721843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.721843 (E_RNA) where: Base-Base interactions energy: -148.861 where: short stacking energy: -75.798 Base-Backbone interact. energy: 0.089 local terms energy: -88.949795 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -16.307 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -216.697226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.697226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.697226 (E_RNA) where: Base-Base interactions energy: -142.211 where: short stacking energy: -54.658 Base-Backbone interact. energy: -0.270 local terms energy: -74.216303 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -182.578432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.578432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.578432 (E_RNA) where: Base-Base interactions energy: -106.723 where: short stacking energy: -49.708 Base-Backbone interact. energy: -0.397 local terms energy: -75.458220 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -111.818742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.818742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.818742 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -39.870 Base-Backbone interact. energy: 1.620 local terms energy: -66.431408 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -102.585336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.585336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.585336 (E_RNA) where: Base-Base interactions energy: -38.324 where: short stacking energy: -31.547 Base-Backbone interact. energy: -0.066 local terms energy: -64.194954 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -108.115657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.115657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.115657 (E_RNA) where: Base-Base interactions energy: -42.778 where: short stacking energy: -42.778 Base-Backbone interact. energy: 1.504 local terms energy: -66.841606 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -11.137 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: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -90.912525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.912525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.912525 (E_RNA) where: Base-Base interactions energy: -44.043 where: short stacking energy: -37.154 Base-Backbone interact. energy: 2.704 local terms energy: -49.574065 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -91.274644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.274644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.274644 (E_RNA) where: Base-Base interactions energy: -40.172 where: short stacking energy: -31.028 Base-Backbone interact. energy: 0.141 local terms energy: -51.244426 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -96.538774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.538774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.538774 (E_RNA) where: Base-Base interactions energy: -50.792 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.138 local terms energy: -45.608699 where: bonds (distance) C4'-P energy: -9.187 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -4.746 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: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -249.137978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.137978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.137978 (E_RNA) where: Base-Base interactions energy: -163.923 where: short stacking energy: -67.811 Base-Backbone interact. energy: 0.371 local terms energy: -85.586322 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -239.371032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.371032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.371032 (E_RNA) where: Base-Base interactions energy: -149.367 where: short stacking energy: -73.870 Base-Backbone interact. energy: -0.422 local terms energy: -89.582057 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -224.989212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.989212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.989212 (E_RNA) where: Base-Base interactions energy: -151.086 where: short stacking energy: -59.065 Base-Backbone interact. energy: -0.172 local terms energy: -73.731005 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -183.100897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.100897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.100897 (E_RNA) where: Base-Base interactions energy: -106.256 where: short stacking energy: -59.069 Base-Backbone interact. energy: -0.108 local terms energy: -76.737540 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -103.562734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.562734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.562734 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -39.640 Base-Backbone interact. energy: -0.040 local terms energy: -65.034365 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -94.627705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.627705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.627705 (E_RNA) where: Base-Base interactions energy: -35.541 where: short stacking energy: -35.541 Base-Backbone interact. energy: 2.919 local terms energy: -62.005696 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -95.440269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.440269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.440269 (E_RNA) where: Base-Base interactions energy: -31.551 where: short stacking energy: -29.891 Base-Backbone interact. energy: -0.857 local terms energy: -63.031857 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -5.420 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: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -99.705842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.705842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.705842 (E_RNA) where: Base-Base interactions energy: -42.136 where: short stacking energy: -33.365 Base-Backbone interact. energy: -0.199 local terms energy: -57.370631 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: 0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -100.993463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.993463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.993463 (E_RNA) where: Base-Base interactions energy: -51.189 where: short stacking energy: -33.794 Base-Backbone interact. energy: -0.181 local terms energy: -49.622734 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -81.434493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.434493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.434493 (E_RNA) where: Base-Base interactions energy: -33.170 where: short stacking energy: -26.640 Base-Backbone interact. energy: -0.148 local terms energy: -48.116855 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -4.434 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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -238.648522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.648522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.648522 (E_RNA) where: Base-Base interactions energy: -159.134 where: short stacking energy: -66.618 Base-Backbone interact. energy: -0.538 local terms energy: -78.977125 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -241.557292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.557292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.557292 (E_RNA) where: Base-Base interactions energy: -156.387 where: short stacking energy: -67.388 Base-Backbone interact. energy: -0.190 local terms energy: -84.980421 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -198.458530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.458530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.458530 (E_RNA) where: Base-Base interactions energy: -128.640 where: short stacking energy: -60.852 Base-Backbone interact. energy: -0.531 local terms energy: -69.287082 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -10.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -209.091047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.091047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.091047 (E_RNA) where: Base-Base interactions energy: -135.557 where: short stacking energy: -62.344 Base-Backbone interact. energy: -0.193 local terms energy: -73.341548 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -15.052 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -108.225880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.225880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.225880 (E_RNA) where: Base-Base interactions energy: -41.515 where: short stacking energy: -40.515 Base-Backbone interact. energy: -0.045 local terms energy: -66.665836 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -6.269 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: 196 Temperature: 1.150000 Total energy: -93.795231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.795231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.795231 (E_RNA) where: Base-Base interactions energy: -30.534 where: short stacking energy: -27.986 Base-Backbone interact. energy: -0.234 local terms energy: -63.027536 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -91.481055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.481055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.481055 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -33.525 Base-Backbone interact. energy: -0.010 local terms energy: -56.278210 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -94.782614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.782614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.782614 (E_RNA) where: Base-Base interactions energy: -35.454 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.085 local terms energy: -59.244049 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -96.637181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.637181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.637181 (E_RNA) where: Base-Base interactions energy: -40.833 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.224 local terms energy: -55.580056 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -89.496760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.496760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.496760 (E_RNA) where: Base-Base interactions energy: -35.392 where: short stacking energy: -28.546 Base-Backbone interact. energy: -0.807 local terms energy: -53.297241 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -223.657142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.657142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.657142 (E_RNA) where: Base-Base interactions energy: -142.187 where: short stacking energy: -59.680 Base-Backbone interact. energy: -0.174 local terms energy: -81.295873 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -15.683 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -240.174708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.174708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.174708 (E_RNA) where: Base-Base interactions energy: -165.353 where: short stacking energy: -60.164 Base-Backbone interact. energy: -0.220 local terms energy: -74.602096 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -8.349 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -202.802471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.802471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.802471 (E_RNA) where: Base-Base interactions energy: -126.847 where: short stacking energy: -52.020 Base-Backbone interact. energy: -0.018 local terms energy: -75.937116 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -12.342 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -229.815491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.815491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.815491 (E_RNA) where: Base-Base interactions energy: -156.497 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.391 local terms energy: -72.927629 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -10.002 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -13.925 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -109.664017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.664017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.664017 (E_RNA) where: Base-Base interactions energy: -36.522 where: short stacking energy: -36.522 Base-Backbone interact. energy: -0.034 local terms energy: -73.107796 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -10.884 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: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -113.462826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.462826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.462826 (E_RNA) where: Base-Base interactions energy: -43.788 where: short stacking energy: -43.788 Base-Backbone interact. energy: -0.186 local terms energy: -69.489387 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -106.453133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.453133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.453133 (E_RNA) where: Base-Base interactions energy: -45.192 where: short stacking energy: -40.790 Base-Backbone interact. energy: -0.098 local terms energy: -61.163080 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -3.909 tors. eta vs tors. theta energy: -5.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -87.979809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.979809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.979809 (E_RNA) where: Base-Base interactions energy: -31.766 where: short stacking energy: -27.991 Base-Backbone interact. energy: -0.291 local terms energy: -55.922834 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -3.456 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -84.263065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.263065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.263065 (E_RNA) where: Base-Base interactions energy: -26.350 where: short stacking energy: -23.651 Base-Backbone interact. energy: -0.199 local terms energy: -57.714590 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 1.829 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -86.447752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.447752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.447752 (E_RNA) where: Base-Base interactions energy: -24.933 where: short stacking energy: -19.052 Base-Backbone interact. energy: -0.289 local terms energy: -61.226084 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: 3.973 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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -252.074317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.074317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.074317 (E_RNA) where: Base-Base interactions energy: -173.077 where: short stacking energy: -61.572 Base-Backbone interact. energy: -0.278 local terms energy: -78.719684 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -17.966 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: 198 Temperature: 0.950000 Total energy: -231.608400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.608400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.608400 (E_RNA) where: Base-Base interactions energy: -159.100 where: short stacking energy: -69.707 Base-Backbone interact. energy: -0.089 local terms energy: -72.420098 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -15.848 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: 198 Temperature: 1.000000 Total energy: -233.416707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.416707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.416707 (E_RNA) where: Base-Base interactions energy: -151.137 where: short stacking energy: -71.617 Base-Backbone interact. energy: -0.115 local terms energy: -82.164331 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -188.849776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.849776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.849776 (E_RNA) where: Base-Base interactions energy: -114.118 where: short stacking energy: -49.801 Base-Backbone interact. energy: -0.041 local terms energy: -74.690305 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -126.400000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.400000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.400000 (E_RNA) where: Base-Base interactions energy: -64.311 where: short stacking energy: -35.738 Base-Backbone interact. energy: -0.007 local terms energy: -62.082686 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -104.013954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.013954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.013954 (E_RNA) where: Base-Base interactions energy: -39.405 where: short stacking energy: -35.861 Base-Backbone interact. energy: -0.153 local terms energy: -64.455897 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -7.405 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -103.208160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.208160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.208160 (E_RNA) where: Base-Base interactions energy: -35.484 where: short stacking energy: -30.312 Base-Backbone interact. energy: -0.136 local terms energy: -67.588195 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -98.998575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.998575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.998575 (E_RNA) where: Base-Base interactions energy: -35.691 where: short stacking energy: -22.486 Base-Backbone interact. energy: -0.785 local terms energy: -62.522183 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -3.509 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -95.186399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.186399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.186399 (E_RNA) where: Base-Base interactions energy: -38.559 where: short stacking energy: -38.559 Base-Backbone interact. energy: -0.049 local terms energy: -56.578382 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -89.923354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.923354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.923354 (E_RNA) where: Base-Base interactions energy: -34.843 where: short stacking energy: -33.362 Base-Backbone interact. energy: -0.182 local terms energy: -54.898372 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -256.058553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.058553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.058553 (E_RNA) where: Base-Base interactions energy: -168.746 where: short stacking energy: -70.041 Base-Backbone interact. energy: -0.085 local terms energy: -87.227112 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -231.104267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.104267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.104267 (E_RNA) where: Base-Base interactions energy: -145.693 where: short stacking energy: -75.009 Base-Backbone interact. energy: -0.097 local terms energy: -85.314481 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -16.286 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -241.393316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.393316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.393316 (E_RNA) where: Base-Base interactions energy: -160.863 where: short stacking energy: -69.192 Base-Backbone interact. energy: -0.164 local terms energy: -80.365847 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -19.706 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: 199 Temperature: 1.050000 Total energy: -188.826392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.826392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.826392 (E_RNA) where: Base-Base interactions energy: -112.122 where: short stacking energy: -52.622 Base-Backbone interact. energy: -0.152 local terms energy: -76.552775 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -93.788919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.788919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.788919 (E_RNA) where: Base-Base interactions energy: -36.209 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.279 local terms energy: -57.300250 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: 2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -136.567208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.567208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.567208 (E_RNA) where: Base-Base interactions energy: -80.170 where: short stacking energy: -37.769 Base-Backbone interact. energy: -0.574 local terms energy: -55.823811 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: 0.048 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -100.239009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.239009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.239009 (E_RNA) where: Base-Base interactions energy: -48.891 where: short stacking energy: -22.112 Base-Backbone interact. energy: 0.394 local terms energy: -51.741846 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: 3.584 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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -95.059706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.059706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.059706 (E_RNA) where: Base-Base interactions energy: -42.342 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.098 local terms energy: -52.619043 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -101.899854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.899854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.899854 (E_RNA) where: Base-Base interactions energy: -40.814 where: short stacking energy: -32.054 Base-Backbone interact. energy: 1.377 local terms energy: -62.462576 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: 1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -83.570271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.570271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.570271 (E_RNA) where: Base-Base interactions energy: -30.938 where: short stacking energy: -26.853 Base-Backbone interact. energy: -0.148 local terms energy: -52.484122 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -9.071 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -6.377 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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -234.421192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.421192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.421192 (E_RNA) where: Base-Base interactions energy: -151.141 where: short stacking energy: -63.420 Base-Backbone interact. energy: -0.496 local terms energy: -82.784882 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -255.055358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.055358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.055358 (E_RNA) where: Base-Base interactions energy: -174.280 where: short stacking energy: -74.002 Base-Backbone interact. energy: -0.103 local terms energy: -80.671989 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -21.790 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: 200 Temperature: 1.000000 Total energy: -210.063392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.063392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.063392 (E_RNA) where: Base-Base interactions energy: -128.313 where: short stacking energy: -68.226 Base-Backbone interact. energy: -0.048 local terms energy: -81.702802 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -188.108190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.108190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.108190 (E_RNA) where: Base-Base interactions energy: -118.203 where: short stacking energy: -57.801 Base-Backbone interact. energy: -0.195 local terms energy: -69.710373 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -133.837758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.837758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.837758 (E_RNA) where: Base-Base interactions energy: -61.863 where: short stacking energy: -40.781 Base-Backbone interact. energy: 0.037 local terms energy: -72.011529 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -103.304125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.304125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.304125 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -32.646 Base-Backbone interact. energy: -0.021 local terms energy: -61.212993 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -108.241055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.241055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.241055 (E_RNA) where: Base-Base interactions energy: -55.029 where: short stacking energy: -30.128 Base-Backbone interact. energy: -0.910 local terms energy: -52.302176 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: 0.101 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: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -93.684542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.684542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.684542 (E_RNA) where: Base-Base interactions energy: -37.510 where: short stacking energy: -28.327 Base-Backbone interact. energy: 0.047 local terms energy: -56.221303 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -99.224719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.224719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.224719 (E_RNA) where: Base-Base interactions energy: -34.570 where: short stacking energy: -33.470 Base-Backbone interact. energy: -0.101 local terms energy: -64.553889 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -82.813228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.813228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.813228 (E_RNA) where: Base-Base interactions energy: -27.251 where: short stacking energy: -23.738 Base-Backbone interact. energy: -0.100 local terms energy: -55.461968 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -8.763 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -240.659784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.659784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.659784 (E_RNA) where: Base-Base interactions energy: -165.230 where: short stacking energy: -67.520 Base-Backbone interact. energy: -0.052 local terms energy: -75.378270 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -17.532 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -250.696668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.696668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.696668 (E_RNA) where: Base-Base interactions energy: -167.442 where: short stacking energy: -82.155 Base-Backbone interact. energy: -0.036 local terms energy: -83.218634 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -22.572 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: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -220.292681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.292681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.292681 (E_RNA) where: Base-Base interactions energy: -138.171 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.004 local terms energy: -82.117232 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -178.014858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.014858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.014858 (E_RNA) where: Base-Base interactions energy: -119.668 where: short stacking energy: -44.378 Base-Backbone interact. energy: -0.230 local terms energy: -58.116918 where: bonds (distance) C4'-P energy: -8.396 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -122.451308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.451308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.451308 (E_RNA) where: Base-Base interactions energy: -61.892 where: short stacking energy: -40.208 Base-Backbone interact. energy: -1.166 local terms energy: -59.392542 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -104.450222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.450222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.450222 (E_RNA) where: Base-Base interactions energy: -40.534 where: short stacking energy: -36.372 Base-Backbone interact. energy: -0.071 local terms energy: -63.844976 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -7.766 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -114.755338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.755338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.755338 (E_RNA) where: Base-Base interactions energy: -46.967 where: short stacking energy: -40.153 Base-Backbone interact. energy: 0.676 local terms energy: -68.464869 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -3.987 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -107.587009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.587009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.587009 (E_RNA) where: Base-Base interactions energy: -51.956 where: short stacking energy: -29.409 Base-Backbone interact. energy: -0.071 local terms energy: -55.559714 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -4.782 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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -87.215349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.215349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.215349 (E_RNA) where: Base-Base interactions energy: -31.111 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.777 local terms energy: -55.327527 where: bonds (distance) C4'-P energy: -3.630 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -78.092479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.092479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.092479 (E_RNA) where: Base-Base interactions energy: -27.905 where: short stacking energy: -25.823 Base-Backbone interact. energy: -0.526 local terms energy: -49.661577 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -1.290 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: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -251.485291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.485291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.485291 (E_RNA) where: Base-Base interactions energy: -159.584 where: short stacking energy: -76.252 Base-Backbone interact. energy: 0.210 local terms energy: -92.111181 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -239.433312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.433312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.433312 (E_RNA) where: Base-Base interactions energy: -162.757 where: short stacking energy: -60.476 Base-Backbone interact. energy: 3.274 local terms energy: -79.950093 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -17.060 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: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -221.574309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.574309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.574309 (E_RNA) where: Base-Base interactions energy: -138.643 where: short stacking energy: -68.704 Base-Backbone interact. energy: -0.498 local terms energy: -82.433162 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -20.907 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -188.478864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.478864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.478864 (E_RNA) where: Base-Base interactions energy: -115.118 where: short stacking energy: -56.873 Base-Backbone interact. energy: -0.292 local terms energy: -73.068464 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -14.746 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: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -111.452067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.452067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.452067 (E_RNA) where: Base-Base interactions energy: -41.174 where: short stacking energy: -41.174 Base-Backbone interact. energy: -0.037 local terms energy: -70.241459 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -122.444433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.444433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.444433 (E_RNA) where: Base-Base interactions energy: -65.682 where: short stacking energy: -37.114 Base-Backbone interact. energy: -0.192 local terms energy: -56.569680 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -5.934 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -139.368736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.368736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.368736 (E_RNA) where: Base-Base interactions energy: -73.218 where: short stacking energy: -37.109 Base-Backbone interact. energy: -0.239 local terms energy: -65.912183 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -102.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.297760 (E_RNA) where: Base-Base interactions energy: -36.759 where: short stacking energy: -32.736 Base-Backbone interact. energy: -0.277 local terms energy: -65.262130 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -81.918213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.918213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.918213 (E_RNA) where: Base-Base interactions energy: -26.257 where: short stacking energy: -22.321 Base-Backbone interact. energy: 0.294 local terms energy: -55.954339 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -89.446913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.446913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.446913 (E_RNA) where: Base-Base interactions energy: -31.324 where: short stacking energy: -26.158 Base-Backbone interact. energy: -0.110 local terms energy: -58.013424 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -259.269503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.269503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.269503 (E_RNA) where: Base-Base interactions energy: -165.420 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.013 local terms energy: -93.835728 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -25.252 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -225.946777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.946777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.946777 (E_RNA) where: Base-Base interactions energy: -144.251 where: short stacking energy: -59.297 Base-Backbone interact. energy: -0.253 local terms energy: -81.442414 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -16.247 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -238.632584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.632584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.632584 (E_RNA) where: Base-Base interactions energy: -156.797 where: short stacking energy: -66.433 Base-Backbone interact. energy: 0.309 local terms energy: -82.143859 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -190.438387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.438387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.438387 (E_RNA) where: Base-Base interactions energy: -110.294 where: short stacking energy: -52.938 Base-Backbone interact. energy: -2.599 local terms energy: -77.544794 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -153.254463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.254463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.254463 (E_RNA) where: Base-Base interactions energy: -81.819 where: short stacking energy: -48.007 Base-Backbone interact. energy: -0.095 local terms energy: -71.340360 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -13.482 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: 203 Temperature: 1.150000 Total energy: -153.302865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.302865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.302865 (E_RNA) where: Base-Base interactions energy: -84.797 where: short stacking energy: -46.332 Base-Backbone interact. energy: 0.420 local terms energy: -68.925721 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -12.577 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -101.520805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.520805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.520805 (E_RNA) where: Base-Base interactions energy: -42.771 where: short stacking energy: -33.695 Base-Backbone interact. energy: -0.284 local terms energy: -58.465994 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -91.489241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.489241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.489241 (E_RNA) where: Base-Base interactions energy: -33.653 where: short stacking energy: -26.580 Base-Backbone interact. energy: -0.159 local terms energy: -57.676635 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -2.050 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -89.984446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.984446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.984446 (E_RNA) where: Base-Base interactions energy: -24.817 where: short stacking energy: -24.817 Base-Backbone interact. energy: -0.233 local terms energy: -64.934749 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -1.784 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -82.072312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.072312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.072312 (E_RNA) where: Base-Base interactions energy: -27.325 where: short stacking energy: -21.152 Base-Backbone interact. energy: -0.465 local terms energy: -54.281904 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -2.326 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: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -258.909034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.909034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.909034 (E_RNA) where: Base-Base interactions energy: -173.043 where: short stacking energy: -78.801 Base-Backbone interact. energy: -0.007 local terms energy: -85.859089 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -21.215 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -228.967503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.967503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.967503 (E_RNA) where: Base-Base interactions energy: -147.718 where: short stacking energy: -52.285 Base-Backbone interact. energy: -0.353 local terms energy: -80.896142 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -10.693 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -235.844517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.844517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.844517 (E_RNA) where: Base-Base interactions energy: -148.756 where: short stacking energy: -57.148 Base-Backbone interact. energy: -0.039 local terms energy: -87.050180 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -199.811870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.811870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.811870 (E_RNA) where: Base-Base interactions energy: -131.244 where: short stacking energy: -59.572 Base-Backbone interact. energy: -0.118 local terms energy: -68.449943 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -157.699072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.699072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.699072 (E_RNA) where: Base-Base interactions energy: -95.624 where: short stacking energy: -45.414 Base-Backbone interact. energy: -0.096 local terms energy: -61.979101 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -8.843 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -198.491171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.491171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.491171 (E_RNA) where: Base-Base interactions energy: -139.758 where: short stacking energy: -50.796 Base-Backbone interact. energy: -0.319 local terms energy: -58.413862 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -9.653 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: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -95.421714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.421714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.421714 (E_RNA) where: Base-Base interactions energy: -37.209 where: short stacking energy: -18.197 Base-Backbone interact. energy: -0.590 local terms energy: -57.622122 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -4.031 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -85.451620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.451620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.451620 (E_RNA) where: Base-Base interactions energy: -28.459 where: short stacking energy: -28.326 Base-Backbone interact. energy: 0.513 local terms energy: -57.505677 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -79.338143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.338143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.338143 (E_RNA) where: Base-Base interactions energy: -34.032 where: short stacking energy: -22.762 Base-Backbone interact. energy: -0.204 local terms energy: -45.102129 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -7.647 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -78.126894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.126894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.126894 (E_RNA) where: Base-Base interactions energy: -29.785 where: short stacking energy: -23.037 Base-Backbone interact. energy: -0.434 local terms energy: -47.908335 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: 3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -257.470600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.470600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.470600 (E_RNA) where: Base-Base interactions energy: -170.230 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.025 local terms energy: -87.215040 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -23.049 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: 205 Temperature: 0.950000 Total energy: -238.232153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.232153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.232153 (E_RNA) where: Base-Base interactions energy: -163.327 where: short stacking energy: -71.079 Base-Backbone interact. energy: 0.001 local terms energy: -74.907107 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -230.983001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.983001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.983001 (E_RNA) where: Base-Base interactions energy: -148.479 where: short stacking energy: -75.744 Base-Backbone interact. energy: -0.094 local terms energy: -82.410099 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -173.111001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.111001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.111001 (E_RNA) where: Base-Base interactions energy: -102.510 where: short stacking energy: -56.723 Base-Backbone interact. energy: -0.176 local terms energy: -70.424339 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -15.037 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -187.729297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.729297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.729297 (E_RNA) where: Base-Base interactions energy: -108.821 where: short stacking energy: -55.883 Base-Backbone interact. energy: -0.281 local terms energy: -78.627031 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -193.571599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.571599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.571599 (E_RNA) where: Base-Base interactions energy: -127.488 where: short stacking energy: -55.801 Base-Backbone interact. energy: 0.385 local terms energy: -66.469129 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -101.760166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.760166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.760166 (E_RNA) where: Base-Base interactions energy: -39.136 where: short stacking energy: -27.821 Base-Backbone interact. energy: -0.135 local terms energy: -62.489565 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -93.574820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.574820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.574820 (E_RNA) where: Base-Base interactions energy: -34.010 where: short stacking energy: -31.469 Base-Backbone interact. energy: -0.382 local terms energy: -59.182638 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -91.345260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.345260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.345260 (E_RNA) where: Base-Base interactions energy: -23.308 where: short stacking energy: -20.998 Base-Backbone interact. energy: -0.389 local terms energy: -67.647858 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -89.634140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.634140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.634140 (E_RNA) where: Base-Base interactions energy: -32.367 where: short stacking energy: -29.228 Base-Backbone interact. energy: -0.266 local terms energy: -57.001223 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -247.928185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.928185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.928185 (E_RNA) where: Base-Base interactions energy: -163.448 where: short stacking energy: -78.807 Base-Backbone interact. energy: -0.188 local terms energy: -84.291919 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -247.103595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.103595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.103595 (E_RNA) where: Base-Base interactions energy: -158.574 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.844 local terms energy: -87.684934 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -22.425 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: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -228.174390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.174390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.174390 (E_RNA) where: Base-Base interactions energy: -137.729 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.001 local terms energy: -90.444233 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -165.245473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.245473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.245473 (E_RNA) where: Base-Base interactions energy: -92.670 where: short stacking energy: -48.659 Base-Backbone interact. energy: -0.128 local terms energy: -72.447597 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -16.537 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -209.262891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.262891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.262891 (E_RNA) where: Base-Base interactions energy: -130.482 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.213 local terms energy: -78.567778 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -16.567 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: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -189.419039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.419039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.419039 (E_RNA) where: Base-Base interactions energy: -117.995 where: short stacking energy: -64.775 Base-Backbone interact. energy: -0.033 local terms energy: -71.390951 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -19.744 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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -101.644915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.644915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.644915 (E_RNA) where: Base-Base interactions energy: -48.197 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.135 local terms energy: -53.312385 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -2.361 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: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -89.303618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.303618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.303618 (E_RNA) where: Base-Base interactions energy: -23.669 where: short stacking energy: -15.475 Base-Backbone interact. energy: -0.530 local terms energy: -65.104411 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -91.050449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.050449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.050449 (E_RNA) where: Base-Base interactions energy: -38.525 where: short stacking energy: -31.872 Base-Backbone interact. energy: -0.300 local terms energy: -52.225051 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -5.940 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: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -83.997052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.997052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.997052 (E_RNA) where: Base-Base interactions energy: -25.213 where: short stacking energy: -25.213 Base-Backbone interact. energy: 1.162 local terms energy: -59.946597 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -240.861447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.861447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.861447 (E_RNA) where: Base-Base interactions energy: -156.897 where: short stacking energy: -63.181 Base-Backbone interact. energy: -0.295 local terms energy: -83.669625 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -23.430 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: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -233.445774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.445774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.445774 (E_RNA) where: Base-Base interactions energy: -155.672 where: short stacking energy: -72.333 Base-Backbone interact. energy: -0.375 local terms energy: -77.397891 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -248.300340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.300340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.300340 (E_RNA) where: Base-Base interactions energy: -161.359 where: short stacking energy: -76.109 Base-Backbone interact. energy: -0.002 local terms energy: -86.939861 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -22.547 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -223.576259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.576259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.576259 (E_RNA) where: Base-Base interactions energy: -140.371 where: short stacking energy: -63.096 Base-Backbone interact. energy: -0.556 local terms energy: -82.649545 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -17.263 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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -138.506946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.506946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.506946 (E_RNA) where: Base-Base interactions energy: -74.716 where: short stacking energy: -26.972 Base-Backbone interact. energy: -0.215 local terms energy: -63.576368 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -173.263002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.263002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.263002 (E_RNA) where: Base-Base interactions energy: -102.826 where: short stacking energy: -48.179 Base-Backbone interact. energy: -0.183 local terms energy: -70.254458 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -95.619059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.619059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.619059 (E_RNA) where: Base-Base interactions energy: -33.327 where: short stacking energy: -22.875 Base-Backbone interact. energy: -0.350 local terms energy: -61.942162 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -4.616 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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -92.658034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.658034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.658034 (E_RNA) where: Base-Base interactions energy: -30.357 where: short stacking energy: -30.357 Base-Backbone interact. energy: -0.060 local terms energy: -62.241762 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -80.512379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.512379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.512379 (E_RNA) where: Base-Base interactions energy: -30.152 where: short stacking energy: -30.152 Base-Backbone interact. energy: -0.769 local terms energy: -49.591864 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: 0.514 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: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -95.374941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.374941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.374941 (E_RNA) where: Base-Base interactions energy: -35.889 where: short stacking energy: -20.588 Base-Backbone interact. energy: -0.185 local terms energy: -59.300224 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -239.054689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.054689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.054689 (E_RNA) where: Base-Base interactions energy: -154.515 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.136 local terms energy: -84.404075 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -23.605 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -236.295989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.295989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.295989 (E_RNA) where: Base-Base interactions energy: -148.348 where: short stacking energy: -65.560 Base-Backbone interact. energy: -0.208 local terms energy: -87.739358 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -245.469666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.469666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.469666 (E_RNA) where: Base-Base interactions energy: -160.920 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.000 local terms energy: -84.548920 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -25.474 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -203.642425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.642425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.642425 (E_RNA) where: Base-Base interactions energy: -130.696 where: short stacking energy: -52.355 Base-Backbone interact. energy: -0.039 local terms energy: -72.906897 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -4.184 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -132.805009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.805009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.805009 (E_RNA) where: Base-Base interactions energy: -69.664 where: short stacking energy: -33.212 Base-Backbone interact. energy: 3.692 local terms energy: -66.832436 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -11.178 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -103.440900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.440900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.440900 (E_RNA) where: Base-Base interactions energy: -50.184 where: short stacking energy: -21.603 Base-Backbone interact. energy: -0.375 local terms energy: -52.882320 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: 0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -133.274818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.274818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.274818 (E_RNA) where: Base-Base interactions energy: -78.165 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.342 local terms energy: -54.767977 where: bonds (distance) C4'-P energy: -1.719 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -94.281890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.281890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.281890 (E_RNA) where: Base-Base interactions energy: -36.801 where: short stacking energy: -25.397 Base-Backbone interact. energy: -0.258 local terms energy: -57.222628 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -4.850 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -90.880117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.880117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.880117 (E_RNA) where: Base-Base interactions energy: -43.106 where: short stacking energy: -30.114 Base-Backbone interact. energy: 0.003 local terms energy: -47.777248 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -7.869 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -3.504 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -77.785235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.785235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.785235 (E_RNA) where: Base-Base interactions energy: -22.453 where: short stacking energy: -18.827 Base-Backbone interact. energy: -0.193 local terms energy: -55.138803 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -247.491455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.491455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.491455 (E_RNA) where: Base-Base interactions energy: -160.300 where: short stacking energy: -66.640 Base-Backbone interact. energy: -0.104 local terms energy: -87.086866 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -246.834596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.834596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.834596 (E_RNA) where: Base-Base interactions energy: -162.091 where: short stacking energy: -78.047 Base-Backbone interact. energy: -0.009 local terms energy: -84.735092 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -24.872 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -229.377385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.377385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.377385 (E_RNA) where: Base-Base interactions energy: -145.917 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.126 local terms energy: -83.334394 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -20.704 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -225.846225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.846225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.846225 (E_RNA) where: Base-Base interactions energy: -152.142 where: short stacking energy: -66.572 Base-Backbone interact. energy: 0.091 local terms energy: -73.795223 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -120.968086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.968086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.968086 (E_RNA) where: Base-Base interactions energy: -63.357 where: short stacking energy: -37.956 Base-Backbone interact. energy: -0.478 local terms energy: -57.133225 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -114.045079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.045079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.045079 (E_RNA) where: Base-Base interactions energy: -44.757 where: short stacking energy: -35.793 Base-Backbone interact. energy: -0.069 local terms energy: -69.218938 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -100.135784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.135784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.135784 (E_RNA) where: Base-Base interactions energy: -39.540 where: short stacking energy: -32.437 Base-Backbone interact. energy: -0.303 local terms energy: -60.292972 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -99.865300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.865300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.865300 (E_RNA) where: Base-Base interactions energy: -44.471 where: short stacking energy: -32.384 Base-Backbone interact. energy: 1.785 local terms energy: -57.179059 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -96.231524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.231524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.231524 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -19.887 Base-Backbone interact. energy: -0.995 local terms energy: -45.473841 where: bonds (distance) C4'-P energy: -6.386 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -91.285191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.285191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.285191 (E_RNA) where: Base-Base interactions energy: -33.786 where: short stacking energy: -26.797 Base-Backbone interact. energy: 0.690 local terms energy: -58.188571 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -250.535528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.535528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.535528 (E_RNA) where: Base-Base interactions energy: -163.736 where: short stacking energy: -75.560 Base-Backbone interact. energy: -0.036 local terms energy: -86.763228 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -251.832620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.832620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.832620 (E_RNA) where: Base-Base interactions energy: -160.062 where: short stacking energy: -79.871 Base-Backbone interact. energy: -0.029 local terms energy: -91.741381 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -234.598089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.598089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.598089 (E_RNA) where: Base-Base interactions energy: -145.477 where: short stacking energy: -66.221 Base-Backbone interact. energy: -0.739 local terms energy: -88.381594 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -22.744 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: 210 Temperature: 1.050000 Total energy: -210.758982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.758982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.758982 (E_RNA) where: Base-Base interactions energy: -129.885 where: short stacking energy: -58.966 Base-Backbone interact. energy: 0.460 local terms energy: -81.333826 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -112.904828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.904828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.904828 (E_RNA) where: Base-Base interactions energy: -45.207 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.061 local terms energy: -67.637050 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -110.724111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.724111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.724111 (E_RNA) where: Base-Base interactions energy: -43.526 where: short stacking energy: -36.587 Base-Backbone interact. energy: -0.067 local terms energy: -67.130613 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -93.536313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.536313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.536313 (E_RNA) where: Base-Base interactions energy: -31.036 where: short stacking energy: -31.036 Base-Backbone interact. energy: -0.085 local terms energy: -62.415899 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -88.339953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.339953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.339953 (E_RNA) where: Base-Base interactions energy: -34.317 where: short stacking energy: -31.422 Base-Backbone interact. energy: -0.367 local terms energy: -53.656191 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -92.167920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.167920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.167920 (E_RNA) where: Base-Base interactions energy: -28.428 where: short stacking energy: -28.428 Base-Backbone interact. energy: -0.010 local terms energy: -63.730434 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -81.967669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.967669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.967669 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -27.021 Base-Backbone interact. energy: -0.318 local terms energy: -49.399290 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -3.050 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -252.014565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.014565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.014565 (E_RNA) where: Base-Base interactions energy: -164.238 where: short stacking energy: -77.599 Base-Backbone interact. energy: -0.068 local terms energy: -87.708040 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -23.795 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -256.460986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.460986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.460986 (E_RNA) where: Base-Base interactions energy: -162.763 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.282 local terms energy: -93.416118 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -227.168210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.168210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.168210 (E_RNA) where: Base-Base interactions energy: -147.795 where: short stacking energy: -60.959 Base-Backbone interact. energy: -0.317 local terms energy: -79.056122 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -214.982123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.982123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.982123 (E_RNA) where: Base-Base interactions energy: -132.632 where: short stacking energy: -61.637 Base-Backbone interact. energy: -0.248 local terms energy: -82.102276 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -121.277362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.277362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.277362 (E_RNA) where: Base-Base interactions energy: -44.819 where: short stacking energy: -44.750 Base-Backbone interact. energy: -0.046 local terms energy: -76.412841 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -109.935619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.935619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.935619 (E_RNA) where: Base-Base interactions energy: -47.818 where: short stacking energy: -34.398 Base-Backbone interact. energy: -0.244 local terms energy: -61.873588 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -6.804 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: 211 Temperature: 1.200000 Total energy: -100.512579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.512579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512579 (E_RNA) where: Base-Base interactions energy: -40.694 where: short stacking energy: -28.689 Base-Backbone interact. energy: -0.317 local terms energy: -59.501049 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -3.649 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -99.259653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.259653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.259653 (E_RNA) where: Base-Base interactions energy: -43.973 where: short stacking energy: -25.216 Base-Backbone interact. energy: -0.155 local terms energy: -55.131710 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -91.502623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.502623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.502623 (E_RNA) where: Base-Base interactions energy: -42.854 where: short stacking energy: -14.390 Base-Backbone interact. energy: 3.432 local terms energy: -52.080596 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -0.196 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -79.751907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.751907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.751907 (E_RNA) where: Base-Base interactions energy: -31.551 where: short stacking energy: -31.551 Base-Backbone interact. energy: -0.126 local terms energy: -48.075378 where: bonds (distance) C4'-P energy: -9.133 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -258.010021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.010021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.010021 (E_RNA) where: Base-Base interactions energy: -161.670 where: short stacking energy: -82.822 Base-Backbone interact. energy: -0.001 local terms energy: -96.338755 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -236.214869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.214869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.214869 (E_RNA) where: Base-Base interactions energy: -140.277 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.081 local terms energy: -95.857021 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -232.014914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.014914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.014914 (E_RNA) where: Base-Base interactions energy: -151.447 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.326 local terms energy: -80.241685 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -16.822 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -216.806562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.806562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.806562 (E_RNA) where: Base-Base interactions energy: -137.545 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.297 local terms energy: -78.964422 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -18.846 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -119.849368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.849368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.849368 (E_RNA) where: Base-Base interactions energy: -55.476 where: short stacking energy: -36.859 Base-Backbone interact. energy: -0.099 local terms energy: -64.274387 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -109.760068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.760068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.760068 (E_RNA) where: Base-Base interactions energy: -45.858 where: short stacking energy: -37.633 Base-Backbone interact. energy: -0.658 local terms energy: -63.243536 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -9.043 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -102.242834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.242834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.242834 (E_RNA) where: Base-Base interactions energy: -38.724 where: short stacking energy: -30.105 Base-Backbone interact. energy: 0.269 local terms energy: -63.787964 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -96.382849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.382849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.382849 (E_RNA) where: Base-Base interactions energy: -39.802 where: short stacking energy: -14.022 Base-Backbone interact. energy: -0.877 local terms energy: -55.703346 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -88.700144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.700144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.700144 (E_RNA) where: Base-Base interactions energy: -35.145 where: short stacking energy: -33.069 Base-Backbone interact. energy: 0.052 local terms energy: -53.607286 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -5.584 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -86.433941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.433941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.433941 (E_RNA) where: Base-Base interactions energy: -26.751 where: short stacking energy: -26.751 Base-Backbone interact. energy: -0.065 local terms energy: -59.617570 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -258.427444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.427444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.427444 (E_RNA) where: Base-Base interactions energy: -168.842 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.089 local terms energy: -89.497130 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -238.848878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.848878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.848878 (E_RNA) where: Base-Base interactions energy: -150.745 where: short stacking energy: -63.186 Base-Backbone interact. energy: -0.521 local terms energy: -87.582281 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -227.821228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.821228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.821228 (E_RNA) where: Base-Base interactions energy: -145.210 where: short stacking energy: -72.261 Base-Backbone interact. energy: -0.142 local terms energy: -82.469127 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -22.640 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -227.982815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.982815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.982815 (E_RNA) where: Base-Base interactions energy: -146.194 where: short stacking energy: -63.427 Base-Backbone interact. energy: -0.085 local terms energy: -81.704427 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -128.170848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.170848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.170848 (E_RNA) where: Base-Base interactions energy: -60.861 where: short stacking energy: -39.589 Base-Backbone interact. energy: -0.512 local terms energy: -66.798064 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -110.033863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.033863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.033863 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -47.900 Base-Backbone interact. energy: -0.074 local terms energy: -59.724289 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -104.188475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.188475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.188475 (E_RNA) where: Base-Base interactions energy: -43.382 where: short stacking energy: -35.952 Base-Backbone interact. energy: 0.343 local terms energy: -61.149582 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -103.710157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.710157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.710157 (E_RNA) where: Base-Base interactions energy: -37.741 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.107 local terms energy: -65.861725 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -10.670 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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -95.395349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.395349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.395349 (E_RNA) where: Base-Base interactions energy: -36.433 where: short stacking energy: -23.850 Base-Backbone interact. energy: -0.073 local terms energy: -58.889401 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: 3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -93.262283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.262283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.262283 (E_RNA) where: Base-Base interactions energy: -32.651 where: short stacking energy: -20.254 Base-Backbone interact. energy: -0.454 local terms energy: -60.157846 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -2.977 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -257.019298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.019298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.019298 (E_RNA) where: Base-Base interactions energy: -166.371 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.382 local terms energy: -90.266779 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -237.320635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.320635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.320635 (E_RNA) where: Base-Base interactions energy: -149.491 where: short stacking energy: -69.206 Base-Backbone interact. energy: -0.032 local terms energy: -87.797547 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -18.275 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: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -199.951661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.951661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.951661 (E_RNA) where: Base-Base interactions energy: -126.957 where: short stacking energy: -51.366 Base-Backbone interact. energy: -0.325 local terms energy: -72.669851 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -210.070526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.070526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.070526 (E_RNA) where: Base-Base interactions energy: -126.957 where: short stacking energy: -50.075 Base-Backbone interact. energy: -0.284 local terms energy: -82.828892 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -13.682 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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -120.221240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.221240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.221240 (E_RNA) where: Base-Base interactions energy: -50.515 where: short stacking energy: -35.012 Base-Backbone interact. energy: -0.287 local terms energy: -69.419997 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -10.157 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -98.820753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.820753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.820753 (E_RNA) where: Base-Base interactions energy: -34.841 where: short stacking energy: -28.407 Base-Backbone interact. energy: 0.050 local terms energy: -64.029813 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -3.744 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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -96.849654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.849654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.849654 (E_RNA) where: Base-Base interactions energy: -40.716 where: short stacking energy: -36.928 Base-Backbone interact. energy: -0.270 local terms energy: -55.863972 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -87.661554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.661554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.661554 (E_RNA) where: Base-Base interactions energy: -26.813 where: short stacking energy: -26.269 Base-Backbone interact. energy: -0.357 local terms energy: -60.492193 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: 2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -89.875920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.875920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.875920 (E_RNA) where: Base-Base interactions energy: -20.705 where: short stacking energy: -13.132 Base-Backbone interact. energy: -0.227 local terms energy: -68.944717 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -4.574 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: 214 Temperature: 1.350000 Total energy: -83.476390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.476390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.476390 (E_RNA) where: Base-Base interactions energy: -21.859 where: short stacking energy: -21.205 Base-Backbone interact. energy: -1.285 local terms energy: -60.332899 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -3.488 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: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -263.248652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.248652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.248652 (E_RNA) where: Base-Base interactions energy: -168.298 where: short stacking energy: -78.608 Base-Backbone interact. energy: -0.002 local terms energy: -94.949233 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -225.681152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.681152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.681152 (E_RNA) where: Base-Base interactions energy: -139.082 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.132 local terms energy: -86.466957 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -20.876 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -234.972571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.972571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.972571 (E_RNA) where: Base-Base interactions energy: -156.161 where: short stacking energy: -69.985 Base-Backbone interact. energy: 1.717 local terms energy: -80.528499 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -213.576987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.576987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.576987 (E_RNA) where: Base-Base interactions energy: -131.995 where: short stacking energy: -58.654 Base-Backbone interact. energy: -0.221 local terms energy: -81.360695 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -119.586779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.586779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.586779 (E_RNA) where: Base-Base interactions energy: -43.236 where: short stacking energy: -37.829 Base-Backbone interact. energy: -0.837 local terms energy: -75.514003 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -102.185112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.185112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.185112 (E_RNA) where: Base-Base interactions energy: -34.370 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.077 local terms energy: -67.737933 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -4.766 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -125.489437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.489437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.489437 (E_RNA) where: Base-Base interactions energy: -62.042 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.256 local terms energy: -63.191566 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -99.695190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.695190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.695190 (E_RNA) where: Base-Base interactions energy: -42.975 where: short stacking energy: -25.297 Base-Backbone interact. energy: -0.080 local terms energy: -56.639507 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -87.002078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.002078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.002078 (E_RNA) where: Base-Base interactions energy: -43.114 where: short stacking energy: -21.378 Base-Backbone interact. energy: -0.968 local terms energy: -42.920302 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: 7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -84.233076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.233076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.233076 (E_RNA) where: Base-Base interactions energy: -24.677 where: short stacking energy: -20.960 Base-Backbone interact. energy: 0.242 local terms energy: -59.798340 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -253.113246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.113246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.113246 (E_RNA) where: Base-Base interactions energy: -161.683 where: short stacking energy: -73.482 Base-Backbone interact. energy: -0.136 local terms energy: -91.293457 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -23.243 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: 216 Temperature: 0.950000 Total energy: -235.199560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.199560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.199560 (E_RNA) where: Base-Base interactions energy: -148.414 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.637 local terms energy: -86.148958 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -230.238171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.238171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.238171 (E_RNA) where: Base-Base interactions energy: -147.589 where: short stacking energy: -63.054 Base-Backbone interact. energy: -1.114 local terms energy: -81.534559 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -20.095 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -227.262212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.262212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.262212 (E_RNA) where: Base-Base interactions energy: -142.335 where: short stacking energy: -71.691 Base-Backbone interact. energy: -0.234 local terms energy: -84.693938 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -108.307562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.307562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.307562 (E_RNA) where: Base-Base interactions energy: -51.614 where: short stacking energy: -37.474 Base-Backbone interact. energy: -0.190 local terms energy: -56.503502 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -0.684 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: 216 Temperature: 1.150000 Total energy: -126.475795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.475795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.475795 (E_RNA) where: Base-Base interactions energy: -66.496 where: short stacking energy: -42.638 Base-Backbone interact. energy: -0.188 local terms energy: -59.791826 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -94.337010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.337010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.337010 (E_RNA) where: Base-Base interactions energy: -33.409 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.627 local terms energy: -60.301780 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -117.636006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.636006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.636006 (E_RNA) where: Base-Base interactions energy: -60.051 where: short stacking energy: -31.545 Base-Backbone interact. energy: -0.189 local terms energy: -57.396622 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -91.626057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.626057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.626057 (E_RNA) where: Base-Base interactions energy: -52.026 where: short stacking energy: -21.088 Base-Backbone interact. energy: -0.699 local terms energy: -38.901282 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -6.931 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: 0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -90.984379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.984379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.984379 (E_RNA) where: Base-Base interactions energy: -24.888 where: short stacking energy: -23.397 Base-Backbone interact. energy: -0.748 local terms energy: -65.348091 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -251.832594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.832594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.832594 (E_RNA) where: Base-Base interactions energy: -167.141 where: short stacking energy: -76.302 Base-Backbone interact. energy: -0.292 local terms energy: -84.399692 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -238.892622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.892622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.892622 (E_RNA) where: Base-Base interactions energy: -153.557 where: short stacking energy: -63.067 Base-Backbone interact. energy: -0.421 local terms energy: -84.914833 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -225.042049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.042049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.042049 (E_RNA) where: Base-Base interactions energy: -141.740 where: short stacking energy: -66.141 Base-Backbone interact. energy: -0.205 local terms energy: -83.096938 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -20.364 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -186.302291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.302291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.302291 (E_RNA) where: Base-Base interactions energy: -122.997 where: short stacking energy: -54.593 Base-Backbone interact. energy: -0.360 local terms energy: -62.945104 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -3.302 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -114.494622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.494622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.494622 (E_RNA) where: Base-Base interactions energy: -49.322 where: short stacking energy: -34.221 Base-Backbone interact. energy: -0.178 local terms energy: -64.994732 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -105.189002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.189002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.189002 (E_RNA) where: Base-Base interactions energy: -44.502 where: short stacking energy: -30.876 Base-Backbone interact. energy: 0.369 local terms energy: -61.056185 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -98.579093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.579093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.579093 (E_RNA) where: Base-Base interactions energy: -44.167 where: short stacking energy: -36.334 Base-Backbone interact. energy: -0.203 local terms energy: -54.209242 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -88.356375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.356375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.356375 (E_RNA) where: Base-Base interactions energy: -41.001 where: short stacking energy: -18.221 Base-Backbone interact. energy: 0.036 local terms energy: -47.391502 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -2.553 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -97.663138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.663138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.663138 (E_RNA) where: Base-Base interactions energy: -44.069 where: short stacking energy: -30.201 Base-Backbone interact. energy: -0.360 local terms energy: -53.233866 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -6.388 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -2.436 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -87.122390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.122390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.122390 (E_RNA) where: Base-Base interactions energy: -27.644 where: short stacking energy: -18.153 Base-Backbone interact. energy: 3.380 local terms energy: -62.858163 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -248.529076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.529076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.529076 (E_RNA) where: Base-Base interactions energy: -156.056 where: short stacking energy: -70.989 Base-Backbone interact. energy: -0.224 local terms energy: -92.248977 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -20.264 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -238.993928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.993928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.993928 (E_RNA) where: Base-Base interactions energy: -159.283 where: short stacking energy: -76.500 Base-Backbone interact. energy: -0.520 local terms energy: -79.191169 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -217.759356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.759356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.759356 (E_RNA) where: Base-Base interactions energy: -134.743 where: short stacking energy: -70.565 Base-Backbone interact. energy: -0.084 local terms energy: -82.931970 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -23.544 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -206.288595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.288595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.288595 (E_RNA) where: Base-Base interactions energy: -138.832 where: short stacking energy: -52.333 Base-Backbone interact. energy: -0.274 local terms energy: -67.182748 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -15.952 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -102.643968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.643968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.643968 (E_RNA) where: Base-Base interactions energy: -40.766 where: short stacking energy: -39.059 Base-Backbone interact. energy: -0.137 local terms energy: -61.741271 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -112.873744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.873744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.873744 (E_RNA) where: Base-Base interactions energy: -47.679 where: short stacking energy: -35.893 Base-Backbone interact. energy: 0.683 local terms energy: -65.877988 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -107.911348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.911348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.911348 (E_RNA) where: Base-Base interactions energy: -41.454 where: short stacking energy: -40.326 Base-Backbone interact. energy: -0.007 local terms energy: -66.450155 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -87.715277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.715277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.715277 (E_RNA) where: Base-Base interactions energy: -33.427 where: short stacking energy: -17.637 Base-Backbone interact. energy: -0.186 local terms energy: -54.102940 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: 2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -91.791304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.791304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.791304 (E_RNA) where: Base-Base interactions energy: -35.172 where: short stacking energy: -32.513 Base-Backbone interact. energy: 4.141 local terms energy: -60.760358 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -93.060576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.060576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.060576 (E_RNA) where: Base-Base interactions energy: -31.561 where: short stacking energy: -30.310 Base-Backbone interact. energy: -0.063 local terms energy: -61.436239 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -10.675 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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -259.498952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.498952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.498952 (E_RNA) where: Base-Base interactions energy: -166.491 where: short stacking energy: -75.869 Base-Backbone interact. energy: -0.023 local terms energy: -92.984460 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -239.868634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.868634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.868634 (E_RNA) where: Base-Base interactions energy: -157.901 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.872 local terms energy: -81.095630 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -19.961 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: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -225.211250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.211250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.211250 (E_RNA) where: Base-Base interactions energy: -139.327 where: short stacking energy: -61.792 Base-Backbone interact. energy: -0.933 local terms energy: -84.951251 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -20.042 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: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -205.700531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.700531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.700531 (E_RNA) where: Base-Base interactions energy: -138.059 where: short stacking energy: -51.357 Base-Backbone interact. energy: -0.521 local terms energy: -67.120346 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -113.882082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.882082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.882082 (E_RNA) where: Base-Base interactions energy: -46.760 where: short stacking energy: -39.060 Base-Backbone interact. energy: -0.126 local terms energy: -66.996692 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -9.303 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: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -110.753177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.753177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.753177 (E_RNA) where: Base-Base interactions energy: -42.326 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.070 local terms energy: -68.356800 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -6.607 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -97.498049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.498049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.498049 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -30.827 Base-Backbone interact. energy: 0.133 local terms energy: -60.214424 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -108.479394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.479394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.479394 (E_RNA) where: Base-Base interactions energy: -39.057 where: short stacking energy: -39.057 Base-Backbone interact. energy: -0.015 local terms energy: -69.407215 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -12.900 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: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -93.657711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.657711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.657711 (E_RNA) where: Base-Base interactions energy: -35.817 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.174 local terms energy: -57.666115 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -3.837 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -85.978159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.978159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.978159 (E_RNA) where: Base-Base interactions energy: -25.043 where: short stacking energy: -13.973 Base-Backbone interact. energy: -1.412 local terms energy: -59.523112 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -251.500868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.500868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.500868 (E_RNA) where: Base-Base interactions energy: -166.001 where: short stacking energy: -73.052 Base-Backbone interact. energy: -0.149 local terms energy: -85.351250 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -22.516 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -237.632515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.632515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.632515 (E_RNA) where: Base-Base interactions energy: -157.055 where: short stacking energy: -56.604 Base-Backbone interact. energy: -0.876 local terms energy: -79.702205 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -15.352 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -224.424977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.424977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.424977 (E_RNA) where: Base-Base interactions energy: -142.334 where: short stacking energy: -66.211 Base-Backbone interact. energy: -0.200 local terms energy: -81.890936 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -187.853773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.853773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.853773 (E_RNA) where: Base-Base interactions energy: -108.356 where: short stacking energy: -43.385 Base-Backbone interact. energy: -0.312 local terms energy: -79.186054 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -11.598 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: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -115.166327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.166327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.166327 (E_RNA) where: Base-Base interactions energy: -44.368 where: short stacking energy: -36.697 Base-Backbone interact. energy: -2.888 local terms energy: -67.910037 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -94.743636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.743636 (E_RNA) where: Base-Base interactions energy: -36.453 where: short stacking energy: -23.215 Base-Backbone interact. energy: 0.112 local terms energy: -58.402258 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -107.143956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.143956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.143956 (E_RNA) where: Base-Base interactions energy: -44.667 where: short stacking energy: -36.679 Base-Backbone interact. energy: 0.900 local terms energy: -63.376589 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -108.345364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.345364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.345364 (E_RNA) where: Base-Base interactions energy: -51.499 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.148 local terms energy: -56.698602 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: 0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -85.714119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.714119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.714119 (E_RNA) where: Base-Base interactions energy: -29.237 where: short stacking energy: -12.245 Base-Backbone interact. energy: 0.058 local terms energy: -56.535040 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: 0.620 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -93.282668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.282668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.282668 (E_RNA) where: Base-Base interactions energy: -41.065 where: short stacking energy: -21.862 Base-Backbone interact. energy: 0.910 local terms energy: -53.127196 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -2.937 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -254.766095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.766095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.766095 (E_RNA) where: Base-Base interactions energy: -164.020 where: short stacking energy: -74.928 Base-Backbone interact. energy: -0.109 local terms energy: -90.637658 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.781 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -226.953286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.953286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.953286 (E_RNA) where: Base-Base interactions energy: -155.679 where: short stacking energy: -70.314 Base-Backbone interact. energy: -0.045 local terms energy: -71.229698 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -226.436730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.436730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.436730 (E_RNA) where: Base-Base interactions energy: -144.968 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.303 local terms energy: -81.165666 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -19.692 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -203.174544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.174544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.174544 (E_RNA) where: Base-Base interactions energy: -120.722 where: short stacking energy: -66.085 Base-Backbone interact. energy: -0.305 local terms energy: -82.146888 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -125.956632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.956632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.956632 (E_RNA) where: Base-Base interactions energy: -66.113 where: short stacking energy: -37.855 Base-Backbone interact. energy: -0.223 local terms energy: -59.620316 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -106.322173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.322173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.322173 (E_RNA) where: Base-Base interactions energy: -36.174 where: short stacking energy: -32.999 Base-Backbone interact. energy: -0.270 local terms energy: -69.878004 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -96.191855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.191855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.191855 (E_RNA) where: Base-Base interactions energy: -33.102 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.293 local terms energy: -62.796520 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -1.327 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -114.414267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.414267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.414267 (E_RNA) where: Base-Base interactions energy: -47.645 where: short stacking energy: -31.245 Base-Backbone interact. energy: -0.800 local terms energy: -65.969018 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -88.703850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.703850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.703850 (E_RNA) where: Base-Base interactions energy: -27.176 where: short stacking energy: -11.103 Base-Backbone interact. energy: -0.302 local terms energy: -61.226516 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -83.853546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.853546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.853546 (E_RNA) where: Base-Base interactions energy: -33.064 where: short stacking energy: -20.932 Base-Backbone interact. energy: 0.073 local terms energy: -50.862268 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -256.371259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.371259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.371259 (E_RNA) where: Base-Base interactions energy: -176.437 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.105 local terms energy: -79.828598 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -239.007919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.007919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.007919 (E_RNA) where: Base-Base interactions energy: -157.560 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.108 local terms energy: -81.339801 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -238.371869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.371869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.371869 (E_RNA) where: Base-Base interactions energy: -158.610 where: short stacking energy: -73.502 Base-Backbone interact. energy: -0.101 local terms energy: -79.661117 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -19.873 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -216.511093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.511093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.511093 (E_RNA) where: Base-Base interactions energy: -132.218 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.275 local terms energy: -84.018159 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -18.464 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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -116.906414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.906414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.906414 (E_RNA) where: Base-Base interactions energy: -49.935 where: short stacking energy: -37.130 Base-Backbone interact. energy: -0.032 local terms energy: -66.940154 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -105.495124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.495124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.495124 (E_RNA) where: Base-Base interactions energy: -45.934 where: short stacking energy: -42.215 Base-Backbone interact. energy: -0.210 local terms energy: -59.350875 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -4.510 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -109.985940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.985940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.985940 (E_RNA) where: Base-Base interactions energy: -52.404 where: short stacking energy: -30.823 Base-Backbone interact. energy: -0.582 local terms energy: -56.999847 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -10.411 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -90.991102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.991102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.991102 (E_RNA) where: Base-Base interactions energy: -29.705 where: short stacking energy: -22.046 Base-Backbone interact. energy: -0.018 local terms energy: -61.268110 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -3.182 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: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -85.108351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.108351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.108351 (E_RNA) where: Base-Base interactions energy: -40.340 where: short stacking energy: -22.036 Base-Backbone interact. energy: 1.569 local terms energy: -46.337662 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: 3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -81.836343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.836343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.836343 (E_RNA) where: Base-Base interactions energy: -28.055 where: short stacking energy: -21.633 Base-Backbone interact. energy: 0.823 local terms energy: -54.604744 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: 3.722 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: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -258.705653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.705653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.705653 (E_RNA) where: Base-Base interactions energy: -171.509 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.045 local terms energy: -87.150877 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -20.746 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -239.677287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.677287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.677287 (E_RNA) where: Base-Base interactions energy: -143.390 where: short stacking energy: -68.548 Base-Backbone interact. energy: -0.419 local terms energy: -95.868094 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -20.758 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -228.118173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.118173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.118173 (E_RNA) where: Base-Base interactions energy: -141.779 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.035 local terms energy: -86.303498 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -227.533479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.533479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.533479 (E_RNA) where: Base-Base interactions energy: -156.790 where: short stacking energy: -64.239 Base-Backbone interact. energy: 0.101 local terms energy: -70.844385 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -122.510580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.510580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.510580 (E_RNA) where: Base-Base interactions energy: -53.334 where: short stacking energy: -42.085 Base-Backbone interact. energy: -0.484 local terms energy: -68.692530 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -13.222 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: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -107.449844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.449844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.449844 (E_RNA) where: Base-Base interactions energy: -51.107 where: short stacking energy: -31.424 Base-Backbone interact. energy: -0.194 local terms energy: -56.148233 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -91.090511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.090511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.090511 (E_RNA) where: Base-Base interactions energy: -31.754 where: short stacking energy: -25.225 Base-Backbone interact. energy: 0.302 local terms energy: -59.638885 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -4.174 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: 223 Temperature: 1.250000 Total energy: -94.611409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.611409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.611409 (E_RNA) where: Base-Base interactions energy: -34.419 where: short stacking energy: -29.760 Base-Backbone interact. energy: -0.301 local terms energy: -59.891798 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -0.532 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -96.928907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.928907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.928907 (E_RNA) where: Base-Base interactions energy: -32.936 where: short stacking energy: -30.547 Base-Backbone interact. energy: 1.033 local terms energy: -65.026063 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -86.578632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.578632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.578632 (E_RNA) where: Base-Base interactions energy: -34.031 where: short stacking energy: -26.274 Base-Backbone interact. energy: 0.903 local terms energy: -53.450222 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -247.419924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.419924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.419924 (E_RNA) where: Base-Base interactions energy: -164.902 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.541 local terms energy: -81.976389 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -250.695627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.695627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.695627 (E_RNA) where: Base-Base interactions energy: -168.030 where: short stacking energy: -65.591 Base-Backbone interact. energy: -0.095 local terms energy: -82.570388 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -223.904030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.904030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.904030 (E_RNA) where: Base-Base interactions energy: -145.613 where: short stacking energy: -51.159 Base-Backbone interact. energy: -0.115 local terms energy: -78.175910 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -222.799789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.799789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.799789 (E_RNA) where: Base-Base interactions energy: -139.475 where: short stacking energy: -66.625 Base-Backbone interact. energy: -0.571 local terms energy: -82.753666 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -21.259 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -151.290805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.290805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.290805 (E_RNA) where: Base-Base interactions energy: -70.002 where: short stacking energy: -49.028 Base-Backbone interact. energy: -0.072 local terms energy: -81.216948 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -95.984986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.984986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.984986 (E_RNA) where: Base-Base interactions energy: -38.225 where: short stacking energy: -31.029 Base-Backbone interact. energy: -0.234 local terms energy: -57.525398 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -95.460804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.460804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.460804 (E_RNA) where: Base-Base interactions energy: -41.147 where: short stacking energy: -35.752 Base-Backbone interact. energy: -0.154 local terms energy: -54.159380 where: bonds (distance) C4'-P energy: -7.557 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -3.974 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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -92.898496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.898496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.898496 (E_RNA) where: Base-Base interactions energy: -37.677 where: short stacking energy: -33.144 Base-Backbone interact. energy: 0.970 local terms energy: -56.191379 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -92.556044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.556044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.556044 (E_RNA) where: Base-Base interactions energy: -40.798 where: short stacking energy: -39.180 Base-Backbone interact. energy: -0.099 local terms energy: -51.658761 where: bonds (distance) C4'-P energy: -9.104 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -5.942 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -86.841516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.841516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.841516 (E_RNA) where: Base-Base interactions energy: -31.086 where: short stacking energy: -23.767 Base-Backbone interact. energy: -0.896 local terms energy: -54.859628 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: 1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -239.879312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.879312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.879312 (E_RNA) where: Base-Base interactions energy: -156.767 where: short stacking energy: -60.326 Base-Backbone interact. energy: -0.838 local terms energy: -82.274746 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -246.956577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.956577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.956577 (E_RNA) where: Base-Base interactions energy: -158.899 where: short stacking energy: -76.554 Base-Backbone interact. energy: -0.020 local terms energy: -88.037247 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -216.458829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.458829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.458829 (E_RNA) where: Base-Base interactions energy: -145.351 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.073 local terms energy: -71.034658 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -215.747778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.747778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.747778 (E_RNA) where: Base-Base interactions energy: -138.178 where: short stacking energy: -57.884 Base-Backbone interact. energy: 2.075 local terms energy: -79.645288 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -112.858829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.858829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.858829 (E_RNA) where: Base-Base interactions energy: -60.126 where: short stacking energy: -25.469 Base-Backbone interact. energy: -0.336 local terms energy: -52.395949 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -113.308740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.308740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.308740 (E_RNA) where: Base-Base interactions energy: -51.189 where: short stacking energy: -27.472 Base-Backbone interact. energy: 0.512 local terms energy: -62.631503 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -3.019 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: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -93.076308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.076308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.076308 (E_RNA) where: Base-Base interactions energy: -36.371 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.885 local terms energy: -55.820248 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -5.402 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -99.937730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.937730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.937730 (E_RNA) where: Base-Base interactions energy: -33.755 where: short stacking energy: -34.193 Base-Backbone interact. energy: -0.102 local terms energy: -66.080473 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -4.925 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: 225 Temperature: 1.300000 Total energy: -90.110847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.110847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.110847 (E_RNA) where: Base-Base interactions energy: -26.514 where: short stacking energy: -21.458 Base-Backbone interact. energy: -0.039 local terms energy: -63.557764 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -2.891 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: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -82.613510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.613510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.613510 (E_RNA) where: Base-Base interactions energy: -23.844 where: short stacking energy: -16.185 Base-Backbone interact. energy: -0.183 local terms energy: -58.586191 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -3.769 tors. eta vs tors. theta energy: -1.653 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: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -241.411315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.411315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.411315 (E_RNA) where: Base-Base interactions energy: -157.547 where: short stacking energy: -70.578 Base-Backbone interact. energy: -0.063 local terms energy: -83.800851 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -237.632474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.632474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.632474 (E_RNA) where: Base-Base interactions energy: -162.190 where: short stacking energy: -65.774 Base-Backbone interact. energy: -0.542 local terms energy: -74.900935 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -229.247739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.247739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.247739 (E_RNA) where: Base-Base interactions energy: -149.010 where: short stacking energy: -54.256 Base-Backbone interact. energy: -0.246 local terms energy: -79.991691 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -12.931 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -215.291007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.291007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.291007 (E_RNA) where: Base-Base interactions energy: -147.116 where: short stacking energy: -57.564 Base-Backbone interact. energy: -0.015 local terms energy: -68.159817 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -9.506 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -110.307010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.307010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.307010 (E_RNA) where: Base-Base interactions energy: -50.183 where: short stacking energy: -22.245 Base-Backbone interact. energy: -0.005 local terms energy: -60.118705 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -103.480811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.480811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.480811 (E_RNA) where: Base-Base interactions energy: -40.892 where: short stacking energy: -31.836 Base-Backbone interact. energy: -0.082 local terms energy: -62.507280 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -115.225846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.225846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.225846 (E_RNA) where: Base-Base interactions energy: -49.429 where: short stacking energy: -49.429 Base-Backbone interact. energy: -0.032 local terms energy: -65.764976 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -100.004228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.004228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.004228 (E_RNA) where: Base-Base interactions energy: -42.819 where: short stacking energy: -19.883 Base-Backbone interact. energy: -0.230 local terms energy: -56.954465 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -75.506244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.506244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.506244 (E_RNA) where: Base-Base interactions energy: -28.146 where: short stacking energy: -24.191 Base-Backbone interact. energy: -0.619 local terms energy: -46.740728 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -4.187 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -88.148287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.148287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.148287 (E_RNA) where: Base-Base interactions energy: -23.841 where: short stacking energy: -23.056 Base-Backbone interact. energy: 0.211 local terms energy: -64.518612 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -240.669609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.669609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.669609 (E_RNA) where: Base-Base interactions energy: -163.065 where: short stacking energy: -72.281 Base-Backbone interact. energy: -0.103 local terms energy: -77.502073 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -19.886 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -225.753807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.753807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.753807 (E_RNA) where: Base-Base interactions energy: -143.001 where: short stacking energy: -50.322 Base-Backbone interact. energy: -0.343 local terms energy: -82.410186 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -223.936947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.936947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.936947 (E_RNA) where: Base-Base interactions energy: -151.142 where: short stacking energy: -52.749 Base-Backbone interact. energy: -0.365 local terms energy: -72.429795 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -203.474888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.474888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.474888 (E_RNA) where: Base-Base interactions energy: -123.955 where: short stacking energy: -61.112 Base-Backbone interact. energy: -0.557 local terms energy: -78.962742 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -120.041019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.041019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.041019 (E_RNA) where: Base-Base interactions energy: -49.272 where: short stacking energy: -45.924 Base-Backbone interact. energy: -1.813 local terms energy: -68.955713 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -104.144847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.144847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.144847 (E_RNA) where: Base-Base interactions energy: -39.687 where: short stacking energy: -30.343 Base-Backbone interact. energy: 0.186 local terms energy: -64.643503 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -101.464707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.464707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.464707 (E_RNA) where: Base-Base interactions energy: -42.295 where: short stacking energy: -30.268 Base-Backbone interact. energy: -0.380 local terms energy: -58.789525 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: 1.701 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -90.889421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.889421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.889421 (E_RNA) where: Base-Base interactions energy: -31.594 where: short stacking energy: -23.550 Base-Backbone interact. energy: -0.110 local terms energy: -59.184733 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: 0.566 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -82.330608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.330608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.330608 (E_RNA) where: Base-Base interactions energy: -25.237 where: short stacking energy: -20.518 Base-Backbone interact. energy: -1.023 local terms energy: -56.070161 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -3.581 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -82.284803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.284803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.284803 (E_RNA) where: Base-Base interactions energy: -31.717 where: short stacking energy: -21.416 Base-Backbone interact. energy: -0.225 local terms energy: -50.342786 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: 0.610 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: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -254.332759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.332759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.332759 (E_RNA) where: Base-Base interactions energy: -161.018 where: short stacking energy: -76.942 Base-Backbone interact. energy: 0.159 local terms energy: -93.473326 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -16.818 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: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -234.324430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.324430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.324430 (E_RNA) where: Base-Base interactions energy: -155.079 where: short stacking energy: -55.179 Base-Backbone interact. energy: -0.422 local terms energy: -78.823839 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -15.363 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -225.486922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.486922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.486922 (E_RNA) where: Base-Base interactions energy: -150.267 where: short stacking energy: -52.248 Base-Backbone interact. energy: 0.241 local terms energy: -75.461826 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -225.823109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.823109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.823109 (E_RNA) where: Base-Base interactions energy: -154.074 where: short stacking energy: -50.266 Base-Backbone interact. energy: -1.004 local terms energy: -70.745168 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -108.667665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.667665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.667665 (E_RNA) where: Base-Base interactions energy: -40.445 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.087 local terms energy: -68.135497 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -102.061070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.061070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.061070 (E_RNA) where: Base-Base interactions energy: -45.365 where: short stacking energy: -35.671 Base-Backbone interact. energy: 0.292 local terms energy: -56.989016 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -1.095 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -105.806625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.806625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.806625 (E_RNA) where: Base-Base interactions energy: -44.675 where: short stacking energy: -36.695 Base-Backbone interact. energy: -0.112 local terms energy: -61.019587 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -87.745035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.745035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.745035 (E_RNA) where: Base-Base interactions energy: -29.877 where: short stacking energy: -13.692 Base-Backbone interact. energy: -0.211 local terms energy: -57.656425 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -95.626718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.626718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.626718 (E_RNA) where: Base-Base interactions energy: -38.689 where: short stacking energy: -13.068 Base-Backbone interact. energy: -0.118 local terms energy: -56.820124 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -81.060724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.060724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.060724 (E_RNA) where: Base-Base interactions energy: -30.187 where: short stacking energy: -23.898 Base-Backbone interact. energy: 0.373 local terms energy: -51.246355 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -2.733 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -257.295657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.295657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.295657 (E_RNA) where: Base-Base interactions energy: -164.015 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.056 local terms energy: -93.224806 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -216.186785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.186785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.186785 (E_RNA) where: Base-Base interactions energy: -135.352 where: short stacking energy: -59.523 Base-Backbone interact. energy: -0.160 local terms energy: -80.674721 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -13.288 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -223.327428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.327428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.327428 (E_RNA) where: Base-Base interactions energy: -150.653 where: short stacking energy: -57.569 Base-Backbone interact. energy: 0.147 local terms energy: -72.821670 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -15.414 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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -211.824009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.824009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.824009 (E_RNA) where: Base-Base interactions energy: -136.565 where: short stacking energy: -56.405 Base-Backbone interact. energy: 2.382 local terms energy: -77.641460 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -113.211528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.211528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.211528 (E_RNA) where: Base-Base interactions energy: -44.435 where: short stacking energy: -43.937 Base-Backbone interact. energy: -0.208 local terms energy: -68.567951 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -7.234 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -118.638095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.638095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.638095 (E_RNA) where: Base-Base interactions energy: -50.668 where: short stacking energy: -35.568 Base-Backbone interact. energy: 1.212 local terms energy: -69.182866 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -103.983748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.983748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.983748 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -32.697 Base-Backbone interact. energy: -0.358 local terms energy: -60.345412 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -6.914 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -101.871571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.871571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.871571 (E_RNA) where: Base-Base interactions energy: -48.141 where: short stacking energy: -24.146 Base-Backbone interact. energy: 0.015 local terms energy: -53.746026 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -5.207 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: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -93.269414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.269414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.269414 (E_RNA) where: Base-Base interactions energy: -34.035 where: short stacking energy: -25.426 Base-Backbone interact. energy: -0.402 local terms energy: -58.832802 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -85.412562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.412562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.412562 (E_RNA) where: Base-Base interactions energy: -31.367 where: short stacking energy: -21.684 Base-Backbone interact. energy: 5.790 local terms energy: -59.835732 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -223.955484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.955484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.955484 (E_RNA) where: Base-Base interactions energy: -148.451 where: short stacking energy: -49.055 Base-Backbone interact. energy: -1.491 local terms energy: -74.014051 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -12.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -252.475472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.475472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.475472 (E_RNA) where: Base-Base interactions energy: -161.297 where: short stacking energy: -68.766 Base-Backbone interact. energy: -0.003 local terms energy: -91.175477 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -23.657 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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -222.699024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.699024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.699024 (E_RNA) where: Base-Base interactions energy: -146.856 where: short stacking energy: -64.966 Base-Backbone interact. energy: -1.445 local terms energy: -74.398314 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -16.577 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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -215.571669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.571669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.571669 (E_RNA) where: Base-Base interactions energy: -144.346 where: short stacking energy: -57.944 Base-Backbone interact. energy: -0.377 local terms energy: -70.848488 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -12.143 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: 230 Temperature: 1.100000 Total energy: -112.184188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.184188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.184188 (E_RNA) where: Base-Base interactions energy: -42.086 where: short stacking energy: -41.136 Base-Backbone interact. energy: -0.226 local terms energy: -69.872682 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -110.550924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.550924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.550924 (E_RNA) where: Base-Base interactions energy: -53.192 where: short stacking energy: -37.613 Base-Backbone interact. energy: -0.111 local terms energy: -57.247738 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -1.718 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -99.973870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.973870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.973870 (E_RNA) where: Base-Base interactions energy: -34.651 where: short stacking energy: -28.604 Base-Backbone interact. energy: 0.045 local terms energy: -65.368320 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -97.093615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.093615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.093615 (E_RNA) where: Base-Base interactions energy: -31.778 where: short stacking energy: -27.577 Base-Backbone interact. energy: -0.256 local terms energy: -65.059848 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -2.358 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: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -89.180571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.180571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.180571 (E_RNA) where: Base-Base interactions energy: -33.385 where: short stacking energy: -27.265 Base-Backbone interact. energy: -1.801 local terms energy: -53.995523 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -78.619189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.619189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.619189 (E_RNA) where: Base-Base interactions energy: -25.611 where: short stacking energy: -25.611 Base-Backbone interact. energy: -0.189 local terms energy: -52.819399 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -3.542 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -214.622568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.622568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.622568 (E_RNA) where: Base-Base interactions energy: -147.357 where: short stacking energy: -43.657 Base-Backbone interact. energy: 0.546 local terms energy: -67.811072 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -246.649313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.649313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.649313 (E_RNA) where: Base-Base interactions energy: -159.709 where: short stacking energy: -74.758 Base-Backbone interact. energy: -0.555 local terms energy: -86.385608 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -20.693 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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -224.610016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.610016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.610016 (E_RNA) where: Base-Base interactions energy: -146.389 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.184 local terms energy: -78.037181 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -221.643303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.643303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.643303 (E_RNA) where: Base-Base interactions energy: -156.118 where: short stacking energy: -61.529 Base-Backbone interact. energy: 0.217 local terms energy: -65.742709 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -12.257 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -112.316738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.316738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.316738 (E_RNA) where: Base-Base interactions energy: -47.373 where: short stacking energy: -37.699 Base-Backbone interact. energy: -0.890 local terms energy: -64.053571 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -9.601 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -113.195601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.195601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.195601 (E_RNA) where: Base-Base interactions energy: -40.208 where: short stacking energy: -30.371 Base-Backbone interact. energy: -0.208 local terms energy: -72.780087 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -99.491407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.491407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.491407 (E_RNA) where: Base-Base interactions energy: -27.910 where: short stacking energy: -27.840 Base-Backbone interact. energy: 0.230 local terms energy: -71.810751 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -2.066 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -98.518059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.518059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.518059 (E_RNA) where: Base-Base interactions energy: -42.971 where: short stacking energy: -29.887 Base-Backbone interact. energy: -0.436 local terms energy: -55.112040 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -83.351089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.351089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.351089 (E_RNA) where: Base-Base interactions energy: -29.356 where: short stacking energy: -29.356 Base-Backbone interact. energy: -0.273 local terms energy: -53.721386 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -82.625308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.625308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.625308 (E_RNA) where: Base-Base interactions energy: -21.054 where: short stacking energy: -21.037 Base-Backbone interact. energy: -0.195 local terms energy: -61.377111 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -256.514693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.514693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.514693 (E_RNA) where: Base-Base interactions energy: -163.446 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.004 local terms energy: -93.065433 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -219.204497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.204497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.204497 (E_RNA) where: Base-Base interactions energy: -135.107 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.023 local terms energy: -84.073613 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -228.753246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.753246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.753246 (E_RNA) where: Base-Base interactions energy: -149.979 where: short stacking energy: -60.314 Base-Backbone interact. energy: -0.601 local terms energy: -78.173195 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -224.642759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.642759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.642759 (E_RNA) where: Base-Base interactions energy: -150.429 where: short stacking energy: -65.038 Base-Backbone interact. energy: 0.030 local terms energy: -74.243075 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -19.868 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: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -122.053502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.053502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.053502 (E_RNA) where: Base-Base interactions energy: -49.115 where: short stacking energy: -40.134 Base-Backbone interact. energy: -0.239 local terms energy: -72.699836 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -122.306628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.306628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.306628 (E_RNA) where: Base-Base interactions energy: -61.313 where: short stacking energy: -36.946 Base-Backbone interact. energy: -0.037 local terms energy: -60.957567 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -10.754 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -93.658769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.658769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.658769 (E_RNA) where: Base-Base interactions energy: -33.936 where: short stacking energy: -22.225 Base-Backbone interact. energy: -0.302 local terms energy: -59.421452 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -98.783736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.783736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.783736 (E_RNA) where: Base-Base interactions energy: -35.370 where: short stacking energy: -31.034 Base-Backbone interact. energy: -1.065 local terms energy: -62.349132 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -95.179852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.179852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.179852 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -18.770 Base-Backbone interact. energy: -0.188 local terms energy: -56.664787 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -11.112 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -76.584007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.584007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.584007 (E_RNA) where: Base-Base interactions energy: -28.481 where: short stacking energy: -26.982 Base-Backbone interact. energy: 0.428 local terms energy: -48.531276 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -1.764 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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -246.647830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.647830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.647830 (E_RNA) where: Base-Base interactions energy: -156.846 where: short stacking energy: -73.216 Base-Backbone interact. energy: -0.047 local terms energy: -89.754438 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -241.996239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.996239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.996239 (E_RNA) where: Base-Base interactions energy: -162.436 where: short stacking energy: -57.405 Base-Backbone interact. energy: -0.209 local terms energy: -79.351580 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -15.276 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -222.598147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.598147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.598147 (E_RNA) where: Base-Base interactions energy: -136.061 where: short stacking energy: -71.595 Base-Backbone interact. energy: -0.002 local terms energy: -86.535028 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -23.396 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -207.984093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.984093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.984093 (E_RNA) where: Base-Base interactions energy: -131.131 where: short stacking energy: -69.880 Base-Backbone interact. energy: -0.028 local terms energy: -76.825397 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -18.793 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -120.031218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.031218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.031218 (E_RNA) where: Base-Base interactions energy: -62.331 where: short stacking energy: -38.881 Base-Backbone interact. energy: -0.548 local terms energy: -57.152099 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -2.053 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -118.399149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.399149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.399149 (E_RNA) where: Base-Base interactions energy: -53.864 where: short stacking energy: -36.256 Base-Backbone interact. energy: -1.226 local terms energy: -63.309676 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -105.814986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.814986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.814986 (E_RNA) where: Base-Base interactions energy: -41.901 where: short stacking energy: -33.737 Base-Backbone interact. energy: -0.503 local terms energy: -63.411230 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -101.488107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.488107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.488107 (E_RNA) where: Base-Base interactions energy: -38.913 where: short stacking energy: -32.190 Base-Backbone interact. energy: -0.175 local terms energy: -62.400358 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -10.314 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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -87.067534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.067534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.067534 (E_RNA) where: Base-Base interactions energy: -29.610 where: short stacking energy: -24.935 Base-Backbone interact. energy: 0.733 local terms energy: -58.189941 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -73.684845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.684845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.684845 (E_RNA) where: Base-Base interactions energy: -29.089 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.407 local terms energy: -44.188999 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: 4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -257.246539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.246539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.246539 (E_RNA) where: Base-Base interactions energy: -161.316 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.549 local terms energy: -95.380843 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -23.917 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -227.620349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.620349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.620349 (E_RNA) where: Base-Base interactions energy: -153.970 where: short stacking energy: -64.288 Base-Backbone interact. energy: -0.498 local terms energy: -73.152467 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -205.959689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.959689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.959689 (E_RNA) where: Base-Base interactions energy: -126.668 where: short stacking energy: -62.137 Base-Backbone interact. energy: 0.194 local terms energy: -79.485415 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -215.857862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.857862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.857862 (E_RNA) where: Base-Base interactions energy: -134.769 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.073 local terms energy: -81.016188 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -114.325194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.325194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.325194 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -36.757 Base-Backbone interact. energy: -0.026 local terms energy: -69.414795 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -117.757747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.757747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.757747 (E_RNA) where: Base-Base interactions energy: -49.911 where: short stacking energy: -41.493 Base-Backbone interact. energy: -0.236 local terms energy: -67.610151 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -9.527 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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -115.059385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.059385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.059385 (E_RNA) where: Base-Base interactions energy: -54.051 where: short stacking energy: -34.732 Base-Backbone interact. energy: -0.127 local terms energy: -60.881680 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -94.022570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.022570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.022570 (E_RNA) where: Base-Base interactions energy: -27.093 where: short stacking energy: -27.093 Base-Backbone interact. energy: -0.456 local terms energy: -66.473234 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -10.445 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -94.733468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.733468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.733468 (E_RNA) where: Base-Base interactions energy: -37.842 where: short stacking energy: -37.842 Base-Backbone interact. energy: -0.108 local terms energy: -56.783740 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -2.446 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: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -89.664048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.664048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.664048 (E_RNA) where: Base-Base interactions energy: -34.375 where: short stacking energy: -34.375 Base-Backbone interact. energy: -0.226 local terms energy: -55.063048 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -259.290814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.290814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.290814 (E_RNA) where: Base-Base interactions energy: -165.013 where: short stacking energy: -77.825 Base-Backbone interact. energy: -0.009 local terms energy: -94.268233 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -242.004661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.004661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.004661 (E_RNA) where: Base-Base interactions energy: -162.774 where: short stacking energy: -60.270 Base-Backbone interact. energy: 0.954 local terms energy: -80.184492 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -210.494427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.494427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.494427 (E_RNA) where: Base-Base interactions energy: -133.043 where: short stacking energy: -71.151 Base-Backbone interact. energy: -0.147 local terms energy: -77.304567 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -18.323 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -235.727308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.727308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.727308 (E_RNA) where: Base-Base interactions energy: -140.473 where: short stacking energy: -70.229 Base-Backbone interact. energy: -0.089 local terms energy: -95.164352 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -120.351899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.351899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.351899 (E_RNA) where: Base-Base interactions energy: -56.676 where: short stacking energy: -49.284 Base-Backbone interact. energy: -0.734 local terms energy: -62.941429 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -102.325957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.325957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.325957 (E_RNA) where: Base-Base interactions energy: -36.269 where: short stacking energy: -35.806 Base-Backbone interact. energy: -0.001 local terms energy: -66.056392 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -96.120282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.120282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120282 (E_RNA) where: Base-Base interactions energy: -35.279 where: short stacking energy: -30.101 Base-Backbone interact. energy: -0.368 local terms energy: -60.472900 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -96.201004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.201004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.201004 (E_RNA) where: Base-Base interactions energy: -28.649 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.206 local terms energy: -67.346561 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -88.003273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.003273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.003273 (E_RNA) where: Base-Base interactions energy: -31.283 where: short stacking energy: -30.024 Base-Backbone interact. energy: -0.146 local terms energy: -56.573564 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -1.970 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -86.843337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.843337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.843337 (E_RNA) where: Base-Base interactions energy: -27.386 where: short stacking energy: -27.386 Base-Backbone interact. energy: 0.117 local terms energy: -59.575034 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -253.815296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.815296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.815296 (E_RNA) where: Base-Base interactions energy: -169.328 where: short stacking energy: -76.464 Base-Backbone interact. energy: 0.774 local terms energy: -85.260734 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -228.319768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.319768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.319768 (E_RNA) where: Base-Base interactions energy: -148.335 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.415 local terms energy: -79.569823 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -16.150 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: 236 Temperature: 1.000000 Total energy: -233.329400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.329400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.329400 (E_RNA) where: Base-Base interactions energy: -144.573 where: short stacking energy: -67.603 Base-Backbone interact. energy: -0.082 local terms energy: -88.674256 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -25.142 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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -194.442521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.442521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.442521 (E_RNA) where: Base-Base interactions energy: -113.941 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.350 local terms energy: -80.151481 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -116.501633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.501633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.501633 (E_RNA) where: Base-Base interactions energy: -51.426 where: short stacking energy: -32.646 Base-Backbone interact. energy: -0.527 local terms energy: -64.548716 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -109.624702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.624702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.624702 (E_RNA) where: Base-Base interactions energy: -47.335 where: short stacking energy: -47.335 Base-Backbone interact. energy: 0.426 local terms energy: -62.716314 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -98.141047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.141047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.141047 (E_RNA) where: Base-Base interactions energy: -31.371 where: short stacking energy: -31.371 Base-Backbone interact. energy: -0.031 local terms energy: -66.738631 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -94.665971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.665971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.665971 (E_RNA) where: Base-Base interactions energy: -30.236 where: short stacking energy: -30.236 Base-Backbone interact. energy: -0.039 local terms energy: -64.390887 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -90.066117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.066117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.066117 (E_RNA) where: Base-Base interactions energy: -31.230 where: short stacking energy: -22.985 Base-Backbone interact. energy: -0.077 local terms energy: -58.758873 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -8.110 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -93.610965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.610965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.610965 (E_RNA) where: Base-Base interactions energy: -42.656 where: short stacking energy: -20.092 Base-Backbone interact. energy: -0.222 local terms energy: -50.733428 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -9.214 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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -266.032720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.032720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.032720 (E_RNA) where: Base-Base interactions energy: -165.521 where: short stacking energy: -78.899 Base-Backbone interact. energy: -0.285 local terms energy: -100.226949 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -246.618469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.618469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.618469 (E_RNA) where: Base-Base interactions energy: -160.031 where: short stacking energy: -66.505 Base-Backbone interact. energy: -0.046 local terms energy: -86.541763 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -22.014 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -227.278865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.278865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.278865 (E_RNA) where: Base-Base interactions energy: -155.128 where: short stacking energy: -60.153 Base-Backbone interact. energy: -0.401 local terms energy: -71.749147 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -184.719608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.719608 (E_RNA) where: Base-Base interactions energy: -113.881 where: short stacking energy: -52.537 Base-Backbone interact. energy: 0.132 local terms energy: -70.970427 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -120.837492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.837492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.837492 (E_RNA) where: Base-Base interactions energy: -54.605 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.219 local terms energy: -66.013376 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -6.347 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: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -102.074586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.074586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.074586 (E_RNA) where: Base-Base interactions energy: -47.401 where: short stacking energy: -35.310 Base-Backbone interact. energy: 2.039 local terms energy: -56.713265 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -92.946563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.946563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.946563 (E_RNA) where: Base-Base interactions energy: -29.149 where: short stacking energy: -28.255 Base-Backbone interact. energy: -0.264 local terms energy: -63.533269 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -1.582 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -98.837544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.837544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.837544 (E_RNA) where: Base-Base interactions energy: -37.708 where: short stacking energy: -33.842 Base-Backbone interact. energy: -0.054 local terms energy: -61.074994 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -93.468397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.468397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.468397 (E_RNA) where: Base-Base interactions energy: -40.842 where: short stacking energy: -30.486 Base-Backbone interact. energy: -0.314 local terms energy: -52.312013 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -9.738 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -83.803638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.803638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.803638 (E_RNA) where: Base-Base interactions energy: -32.677 where: short stacking energy: -32.677 Base-Backbone interact. energy: -0.259 local terms energy: -50.867046 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -2.180 tors. eta vs tors. theta energy: -1.385 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -263.712806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.712806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.712806 (E_RNA) where: Base-Base interactions energy: -167.460 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.001 local terms energy: -96.251213 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -25.437 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: 238 Temperature: 0.950000 Total energy: -236.286247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.286247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.286247 (E_RNA) where: Base-Base interactions energy: -157.148 where: short stacking energy: -68.808 Base-Backbone interact. energy: 0.475 local terms energy: -79.613106 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -204.884486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.884486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.884486 (E_RNA) where: Base-Base interactions energy: -127.878 where: short stacking energy: -51.058 Base-Backbone interact. energy: -0.290 local terms energy: -76.716390 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -221.504024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.504024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.504024 (E_RNA) where: Base-Base interactions energy: -145.794 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.553 local terms energy: -75.156829 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -111.501750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.501750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.501750 (E_RNA) where: Base-Base interactions energy: -38.253 where: short stacking energy: -35.301 Base-Backbone interact. energy: -0.407 local terms energy: -72.842199 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -120.739192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.739192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.739192 (E_RNA) where: Base-Base interactions energy: -54.103 where: short stacking energy: -39.125 Base-Backbone interact. energy: 0.800 local terms energy: -67.435371 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -125.461127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.461127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.461127 (E_RNA) where: Base-Base interactions energy: -61.600 where: short stacking energy: -37.338 Base-Backbone interact. energy: 0.150 local terms energy: -64.010309 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -7.811 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -103.009003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.009003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.009003 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -35.668 Base-Backbone interact. energy: -0.125 local terms energy: -57.171272 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -9.422 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -6.425 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -90.438352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.438352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.438352 (E_RNA) where: Base-Base interactions energy: -27.193 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.614 local terms energy: -62.631863 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -5.899 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -87.502858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.502858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.502858 (E_RNA) where: Base-Base interactions energy: -38.301 where: short stacking energy: -35.201 Base-Backbone interact. energy: -0.108 local terms energy: -49.093618 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -10.153 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -263.421075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.421075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.421075 (E_RNA) where: Base-Base interactions energy: -170.114 where: short stacking energy: -77.625 Base-Backbone interact. energy: -0.030 local terms energy: -93.277262 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -203.154643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.154643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.154643 (E_RNA) where: Base-Base interactions energy: -127.387 where: short stacking energy: -60.438 Base-Backbone interact. energy: 0.063 local terms energy: -75.829837 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -218.445246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.445246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.445246 (E_RNA) where: Base-Base interactions energy: -144.364 where: short stacking energy: -62.373 Base-Backbone interact. energy: -0.074 local terms energy: -74.006722 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -17.842 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: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -226.001758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.001758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.001758 (E_RNA) where: Base-Base interactions energy: -145.087 where: short stacking energy: -61.142 Base-Backbone interact. energy: -0.455 local terms energy: -80.459584 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -25.704 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: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -166.887601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.887601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.887601 (E_RNA) where: Base-Base interactions energy: -95.898 where: short stacking energy: -49.210 Base-Backbone interact. energy: -1.228 local terms energy: -69.761563 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -106.222255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.222255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.222255 (E_RNA) where: Base-Base interactions energy: -42.281 where: short stacking energy: -33.945 Base-Backbone interact. energy: -0.343 local terms energy: -63.598788 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -97.449605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.449605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.449605 (E_RNA) where: Base-Base interactions energy: -43.226 where: short stacking energy: -17.758 Base-Backbone interact. energy: 0.903 local terms energy: -55.126940 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -1.179 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -89.738812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.738812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.738812 (E_RNA) where: Base-Base interactions energy: -31.559 where: short stacking energy: -27.810 Base-Backbone interact. energy: -0.200 local terms energy: -57.980287 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -87.943576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.943576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.943576 (E_RNA) where: Base-Base interactions energy: -38.863 where: short stacking energy: -26.418 Base-Backbone interact. energy: 1.161 local terms energy: -50.241810 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: 0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -86.122854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.122854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.122854 (E_RNA) where: Base-Base interactions energy: -30.559 where: short stacking energy: -24.618 Base-Backbone interact. energy: -0.210 local terms energy: -55.353280 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -262.359991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.359991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.359991 (E_RNA) where: Base-Base interactions energy: -165.231 where: short stacking energy: -77.646 Base-Backbone interact. energy: -0.003 local terms energy: -97.125645 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -26.733 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: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -207.475440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.475440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.475440 (E_RNA) where: Base-Base interactions energy: -127.915 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.443 local terms energy: -79.117572 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -212.222464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.222464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.222464 (E_RNA) where: Base-Base interactions energy: -137.868 where: short stacking energy: -66.653 Base-Backbone interact. energy: -0.344 local terms energy: -74.010735 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -217.467930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.467930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.467930 (E_RNA) where: Base-Base interactions energy: -142.281 where: short stacking energy: -66.855 Base-Backbone interact. energy: -0.510 local terms energy: -74.676459 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -103.995545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.995545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.995545 (E_RNA) where: Base-Base interactions energy: -38.794 where: short stacking energy: -38.794 Base-Backbone interact. energy: -0.258 local terms energy: -64.943598 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -4.964 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -162.761895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.761895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.761895 (E_RNA) where: Base-Base interactions energy: -90.208 where: short stacking energy: -51.796 Base-Backbone interact. energy: -0.121 local terms energy: -72.432668 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -14.491 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -107.316939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.316939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.316939 (E_RNA) where: Base-Base interactions energy: -42.300 where: short stacking energy: -36.573 Base-Backbone interact. energy: 1.211 local terms energy: -66.228361 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -100.781419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.781419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.781419 (E_RNA) where: Base-Base interactions energy: -35.012 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.164 local terms energy: -65.605373 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -97.606295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.606295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.606295 (E_RNA) where: Base-Base interactions energy: -41.254 where: short stacking energy: -22.824 Base-Backbone interact. energy: -0.225 local terms energy: -56.126827 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -3.238 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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -85.558300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.558300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.558300 (E_RNA) where: Base-Base interactions energy: -27.240 where: short stacking energy: -24.821 Base-Backbone interact. energy: -0.131 local terms energy: -58.187694 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -6.981 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -260.464494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.464494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.464494 (E_RNA) where: Base-Base interactions energy: -169.486 where: short stacking energy: -71.345 Base-Backbone interact. energy: -0.002 local terms energy: -90.976720 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -218.888004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.888004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.888004 (E_RNA) where: Base-Base interactions energy: -138.376 where: short stacking energy: -63.079 Base-Backbone interact. energy: -0.081 local terms energy: -80.431653 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -18.275 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: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -205.803659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.803659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.803659 (E_RNA) where: Base-Base interactions energy: -132.897 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.068 local terms energy: -72.838067 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -11.787 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -226.583340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.583340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.583340 (E_RNA) where: Base-Base interactions energy: -141.144 where: short stacking energy: -50.999 Base-Backbone interact. energy: -0.277 local terms energy: -85.161793 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -106.223494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.223494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.223494 (E_RNA) where: Base-Base interactions energy: -31.341 where: short stacking energy: -31.341 Base-Backbone interact. energy: -0.140 local terms energy: -74.742484 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -5.245 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: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -148.924274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.924274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.924274 (E_RNA) where: Base-Base interactions energy: -81.684 where: short stacking energy: -39.840 Base-Backbone interact. energy: 0.912 local terms energy: -68.151817 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -7.261 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -98.480021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.480021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.480021 (E_RNA) where: Base-Base interactions energy: -32.092 where: short stacking energy: -32.092 Base-Backbone interact. energy: -0.095 local terms energy: -66.293883 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -6.679 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: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -100.613649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.613649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.613649 (E_RNA) where: Base-Base interactions energy: -40.071 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.083 local terms energy: -60.459134 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -78.765701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.765701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.765701 (E_RNA) where: Base-Base interactions energy: -26.793 where: short stacking energy: -26.893 Base-Backbone interact. energy: -0.161 local terms energy: -51.811605 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -10.417 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -78.353817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.353817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.353817 (E_RNA) where: Base-Base interactions energy: -20.997 where: short stacking energy: -20.997 Base-Backbone interact. energy: -0.205 local terms energy: -57.151433 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -261.781335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.781335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.781335 (E_RNA) where: Base-Base interactions energy: -177.825 where: short stacking energy: -77.480 Base-Backbone interact. energy: 0.778 local terms energy: -84.734888 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -243.621427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.621427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.621427 (E_RNA) where: Base-Base interactions energy: -158.215 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.051 local terms energy: -85.355255 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -234.899283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.899283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.899283 (E_RNA) where: Base-Base interactions energy: -152.595 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.235 local terms energy: -82.069011 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -18.187 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -190.324420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.324420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.324420 (E_RNA) where: Base-Base interactions energy: -114.545 where: short stacking energy: -55.199 Base-Backbone interact. energy: -0.087 local terms energy: -75.691716 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -153.030543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.030543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.030543 (E_RNA) where: Base-Base interactions energy: -94.268 where: short stacking energy: -46.233 Base-Backbone interact. energy: -0.724 local terms energy: -58.038633 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -4.483 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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -101.582474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.582474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.582474 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -41.926 Base-Backbone interact. energy: -0.186 local terms energy: -58.773883 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -6.748 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: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -98.622298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.622298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.622298 (E_RNA) where: Base-Base interactions energy: -38.898 where: short stacking energy: -38.898 Base-Backbone interact. energy: -0.024 local terms energy: -59.700562 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -10.188 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -6.603 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: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -101.430594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.430594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.430594 (E_RNA) where: Base-Base interactions energy: -51.784 where: short stacking energy: -26.265 Base-Backbone interact. energy: -0.550 local terms energy: -49.096736 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -0.127 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: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -93.301332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.301332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.301332 (E_RNA) where: Base-Base interactions energy: -33.228 where: short stacking energy: -33.124 Base-Backbone interact. energy: -0.825 local terms energy: -59.247947 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -71.043591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.043591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.043591 (E_RNA) where: Base-Base interactions energy: -26.113 where: short stacking energy: -26.043 Base-Backbone interact. energy: -0.035 local terms energy: -44.895520 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: 4.014 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: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -266.891723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.891723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.891723 (E_RNA) where: Base-Base interactions energy: -174.905 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.001 local terms energy: -91.985534 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -26.579 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -241.492396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.492396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.492396 (E_RNA) where: Base-Base interactions energy: -167.068 where: short stacking energy: -67.655 Base-Backbone interact. energy: 0.550 local terms energy: -74.974406 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -219.347628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.347628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.347628 (E_RNA) where: Base-Base interactions energy: -137.472 where: short stacking energy: -55.361 Base-Backbone interact. energy: -0.710 local terms energy: -81.164668 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -18.519 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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -192.848232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.848232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.848232 (E_RNA) where: Base-Base interactions energy: -118.144 where: short stacking energy: -39.116 Base-Backbone interact. energy: -0.120 local terms energy: -74.583697 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -8.016 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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -187.447046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.447046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.447046 (E_RNA) where: Base-Base interactions energy: -121.881 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.268 local terms energy: -65.297448 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -104.835874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.835874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.835874 (E_RNA) where: Base-Base interactions energy: -40.071 where: short stacking energy: -34.429 Base-Backbone interact. energy: -0.194 local terms energy: -64.570544 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -9.843 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -95.528581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.528581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.528581 (E_RNA) where: Base-Base interactions energy: -29.990 where: short stacking energy: -26.263 Base-Backbone interact. energy: -0.864 local terms energy: -64.674988 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -5.189 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: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -95.282057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.282057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.282057 (E_RNA) where: Base-Base interactions energy: -40.307 where: short stacking energy: -34.654 Base-Backbone interact. energy: -0.251 local terms energy: -54.725003 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -1.445 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -85.982292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.982292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.982292 (E_RNA) where: Base-Base interactions energy: -27.912 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.135 local terms energy: -57.935572 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -90.499627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.499627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.499627 (E_RNA) where: Base-Base interactions energy: -34.327 where: short stacking energy: -21.202 Base-Backbone interact. energy: -0.033 local terms energy: -56.139876 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -255.352156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.352156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.352156 (E_RNA) where: Base-Base interactions energy: -162.741 where: short stacking energy: -80.667 Base-Backbone interact. energy: -0.018 local terms energy: -92.593400 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -237.751269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.751269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.751269 (E_RNA) where: Base-Base interactions energy: -158.156 where: short stacking energy: -59.731 Base-Backbone interact. energy: -0.479 local terms energy: -79.116355 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -202.742456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.742456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.742456 (E_RNA) where: Base-Base interactions energy: -126.904 where: short stacking energy: -53.341 Base-Backbone interact. energy: -0.052 local terms energy: -75.786106 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -13.754 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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -194.236189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.236189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.236189 (E_RNA) where: Base-Base interactions energy: -116.275 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.140 local terms energy: -77.820440 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -189.191152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.191152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.191152 (E_RNA) where: Base-Base interactions energy: -123.356 where: short stacking energy: -48.915 Base-Backbone interact. energy: -0.513 local terms energy: -65.322856 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -107.019288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.019288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.019288 (E_RNA) where: Base-Base interactions energy: -40.485 where: short stacking energy: -40.485 Base-Backbone interact. energy: 0.123 local terms energy: -66.656927 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -95.358985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.358985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.358985 (E_RNA) where: Base-Base interactions energy: -36.239 where: short stacking energy: -31.364 Base-Backbone interact. energy: -0.012 local terms energy: -59.108404 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -2.726 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -84.030797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.030797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.030797 (E_RNA) where: Base-Base interactions energy: -30.904 where: short stacking energy: -21.191 Base-Backbone interact. energy: 1.204 local terms energy: -54.331514 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: 2.626 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: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -79.985141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.985141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.985141 (E_RNA) where: Base-Base interactions energy: -35.295 where: short stacking energy: -20.508 Base-Backbone interact. energy: -0.476 local terms energy: -44.213899 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: 3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -77.646354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.646354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.646354 (E_RNA) where: Base-Base interactions energy: -31.466 where: short stacking energy: -27.373 Base-Backbone interact. energy: -0.330 local terms energy: -45.849775 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: 0.664 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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -253.219328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.219328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.219328 (E_RNA) where: Base-Base interactions energy: -167.604 where: short stacking energy: -79.138 Base-Backbone interact. energy: 1.368 local terms energy: -86.983405 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -242.457329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.457329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.457329 (E_RNA) where: Base-Base interactions energy: -160.286 where: short stacking energy: -69.957 Base-Backbone interact. energy: -0.219 local terms energy: -81.951961 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -194.283879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.283879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.283879 (E_RNA) where: Base-Base interactions energy: -117.744 where: short stacking energy: -53.747 Base-Backbone interact. energy: 1.879 local terms energy: -78.418553 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -189.766586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.766586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.766586 (E_RNA) where: Base-Base interactions energy: -117.687 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.855 local terms energy: -71.224737 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -205.581203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.581203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.581203 (E_RNA) where: Base-Base interactions energy: -124.805 where: short stacking energy: -59.656 Base-Backbone interact. energy: -0.130 local terms energy: -80.646589 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -22.959 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: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -104.845331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.845331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.845331 (E_RNA) where: Base-Base interactions energy: -43.207 where: short stacking energy: -31.451 Base-Backbone interact. energy: -0.289 local terms energy: -61.348963 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -101.267566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.267566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.267566 (E_RNA) where: Base-Base interactions energy: -36.410 where: short stacking energy: -36.410 Base-Backbone interact. energy: -0.056 local terms energy: -64.801071 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -10.271 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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -85.113291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.113291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.113291 (E_RNA) where: Base-Base interactions energy: -28.058 where: short stacking energy: -23.676 Base-Backbone interact. energy: -0.262 local terms energy: -56.793490 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -0.949 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -89.273580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.273580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.273580 (E_RNA) where: Base-Base interactions energy: -40.137 where: short stacking energy: -24.865 Base-Backbone interact. energy: -1.028 local terms energy: -48.108670 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -4.612 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -82.444346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.444346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.444346 (E_RNA) where: Base-Base interactions energy: -30.936 where: short stacking energy: -26.226 Base-Backbone interact. energy: -0.247 local terms energy: -51.261329 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -9.183 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -256.110733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.110733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.110733 (E_RNA) where: Base-Base interactions energy: -167.205 where: short stacking energy: -78.595 Base-Backbone interact. energy: -0.016 local terms energy: -88.889120 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -22.986 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -230.659120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.659120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.659120 (E_RNA) where: Base-Base interactions energy: -142.376 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.430 local terms energy: -87.852807 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -22.125 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: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -203.950252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.950252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.950252 (E_RNA) where: Base-Base interactions energy: -123.724 where: short stacking energy: -57.338 Base-Backbone interact. energy: -1.243 local terms energy: -78.983056 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -197.298991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.298991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.298991 (E_RNA) where: Base-Base interactions energy: -112.832 where: short stacking energy: -58.163 Base-Backbone interact. energy: -0.009 local terms energy: -84.457310 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -189.725620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.725620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.725620 (E_RNA) where: Base-Base interactions energy: -112.897 where: short stacking energy: -60.745 Base-Backbone interact. energy: -0.021 local terms energy: -76.808074 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -131.155923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.155923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.155923 (E_RNA) where: Base-Base interactions energy: -67.169 where: short stacking energy: -45.990 Base-Backbone interact. energy: -0.035 local terms energy: -63.952748 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -106.559867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.559867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.559867 (E_RNA) where: Base-Base interactions energy: -43.155 where: short stacking energy: -27.885 Base-Backbone interact. energy: -0.307 local terms energy: -63.097848 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -4.457 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -92.456193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.456193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.456193 (E_RNA) where: Base-Base interactions energy: -32.454 where: short stacking energy: -32.230 Base-Backbone interact. energy: -0.050 local terms energy: -59.951928 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -77.625103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.625103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.625103 (E_RNA) where: Base-Base interactions energy: -25.527 where: short stacking energy: -23.082 Base-Backbone interact. energy: 0.533 local terms energy: -52.630589 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: 3.635 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -87.635664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.635664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.635664 (E_RNA) where: Base-Base interactions energy: -28.014 where: short stacking energy: -23.578 Base-Backbone interact. energy: -0.287 local terms energy: -59.334119 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -3.912 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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -252.678185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.678185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.678185 (E_RNA) where: Base-Base interactions energy: -163.337 where: short stacking energy: -73.762 Base-Backbone interact. energy: -0.069 local terms energy: -89.272272 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -27.161 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -236.546015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.546015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.546015 (E_RNA) where: Base-Base interactions energy: -153.847 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.219 local terms energy: -82.480277 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -18.744 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -195.861709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.861709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.861709 (E_RNA) where: Base-Base interactions energy: -118.199 where: short stacking energy: -50.459 Base-Backbone interact. energy: -0.662 local terms energy: -77.001614 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -13.121 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -181.114681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.114681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.114681 (E_RNA) where: Base-Base interactions energy: -114.090 where: short stacking energy: -41.080 Base-Backbone interact. energy: -0.302 local terms energy: -66.722309 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -8.042 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -176.874391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.874391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.874391 (E_RNA) where: Base-Base interactions energy: -97.790 where: short stacking energy: -40.746 Base-Backbone interact. energy: -0.191 local terms energy: -78.893098 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -99.993593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.993593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.993593 (E_RNA) where: Base-Base interactions energy: -37.508 where: short stacking energy: -37.508 Base-Backbone interact. energy: -0.096 local terms energy: -62.389542 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -5.564 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -111.994249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.994249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.994249 (E_RNA) where: Base-Base interactions energy: -60.207 where: short stacking energy: -38.679 Base-Backbone interact. energy: -0.218 local terms energy: -51.568620 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -92.759414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.759414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.759414 (E_RNA) where: Base-Base interactions energy: -36.984 where: short stacking energy: -31.339 Base-Backbone interact. energy: -0.048 local terms energy: -55.727268 where: bonds (distance) C4'-P energy: -8.884 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -94.204688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.204688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.204688 (E_RNA) where: Base-Base interactions energy: -34.995 where: short stacking energy: -30.488 Base-Backbone interact. energy: 0.603 local terms energy: -59.812350 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -3.486 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -86.197595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.197595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.197595 (E_RNA) where: Base-Base interactions energy: -26.444 where: short stacking energy: -25.118 Base-Backbone interact. energy: -0.239 local terms energy: -59.514591 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -264.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.695632 (E_RNA) where: Base-Base interactions energy: -172.061 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.019 local terms energy: -92.615872 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -26.671 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -233.909223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.909223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.909223 (E_RNA) where: Base-Base interactions energy: -146.223 where: short stacking energy: -56.112 Base-Backbone interact. energy: -0.323 local terms energy: -87.363857 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -216.834278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.834278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.834278 (E_RNA) where: Base-Base interactions energy: -140.530 where: short stacking energy: -52.992 Base-Backbone interact. energy: -0.264 local terms energy: -76.041096 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -192.314180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.314180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.314180 (E_RNA) where: Base-Base interactions energy: -128.206 where: short stacking energy: -52.369 Base-Backbone interact. energy: 0.018 local terms energy: -64.126118 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -198.556964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.556964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.556964 (E_RNA) where: Base-Base interactions energy: -127.216 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.003 local terms energy: -71.337598 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -19.844 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: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -118.608661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.608661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.608661 (E_RNA) where: Base-Base interactions energy: -51.778 where: short stacking energy: -49.577 Base-Backbone interact. energy: -0.833 local terms energy: -65.997578 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -105.730657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.730657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.730657 (E_RNA) where: Base-Base interactions energy: -52.969 where: short stacking energy: -44.031 Base-Backbone interact. energy: -1.039 local terms energy: -51.722499 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -5.191 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -87.453301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.453301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.453301 (E_RNA) where: Base-Base interactions energy: -30.349 where: short stacking energy: -28.084 Base-Backbone interact. energy: -0.501 local terms energy: -56.603480 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -97.651097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.651097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.651097 (E_RNA) where: Base-Base interactions energy: -36.222 where: short stacking energy: -33.432 Base-Backbone interact. energy: -1.335 local terms energy: -60.094372 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -81.855567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.855567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.855567 (E_RNA) where: Base-Base interactions energy: -30.514 where: short stacking energy: -21.795 Base-Backbone interact. energy: 2.041 local terms energy: -53.382401 where: bonds (distance) C4'-P energy: -7.441 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -1.374 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -257.980846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.980846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.980846 (E_RNA) where: Base-Base interactions energy: -169.740 where: short stacking energy: -79.960 Base-Backbone interact. energy: 0.389 local terms energy: -88.630398 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -26.332 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -219.579998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.579998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.579998 (E_RNA) where: Base-Base interactions energy: -146.740 where: short stacking energy: -53.511 Base-Backbone interact. energy: 0.849 local terms energy: -73.689128 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -222.211026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.211026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.211026 (E_RNA) where: Base-Base interactions energy: -139.871 where: short stacking energy: -57.852 Base-Backbone interact. energy: -0.556 local terms energy: -81.783734 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -194.926091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.926091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.926091 (E_RNA) where: Base-Base interactions energy: -123.841 where: short stacking energy: -38.200 Base-Backbone interact. energy: -0.459 local terms energy: -70.626974 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -7.241 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: 249 Temperature: 1.100000 Total energy: -210.632496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.632496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.632496 (E_RNA) where: Base-Base interactions energy: -123.872 where: short stacking energy: -56.361 Base-Backbone interact. energy: -0.109 local terms energy: -86.651208 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -14.886 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -115.054300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.054300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.054300 (E_RNA) where: Base-Base interactions energy: -54.608 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.070 local terms energy: -60.376304 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -2.680 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: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -101.224008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.224008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.224008 (E_RNA) where: Base-Base interactions energy: -41.153 where: short stacking energy: -39.480 Base-Backbone interact. energy: 0.107 local terms energy: -60.178032 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -92.679342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.679342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.679342 (E_RNA) where: Base-Base interactions energy: -34.154 where: short stacking energy: -30.547 Base-Backbone interact. energy: -0.073 local terms energy: -58.452125 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -89.404297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.404297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.404297 (E_RNA) where: Base-Base interactions energy: -39.131 where: short stacking energy: -19.719 Base-Backbone interact. energy: -0.381 local terms energy: -49.892462 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -90.442998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.442998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.442998 (E_RNA) where: Base-Base interactions energy: -28.520 where: short stacking energy: -28.520 Base-Backbone interact. energy: -0.187 local terms energy: -61.735946 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -8.994 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -265.291112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.291112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.291112 (E_RNA) where: Base-Base interactions energy: -172.405 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.007 local terms energy: -92.878748 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -228.426035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.426035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.426035 (E_RNA) where: Base-Base interactions energy: -149.204 where: short stacking energy: -52.578 Base-Backbone interact. energy: -0.529 local terms energy: -78.692634 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -218.627040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.627040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.627040 (E_RNA) where: Base-Base interactions energy: -134.775 where: short stacking energy: -67.537 Base-Backbone interact. energy: -0.864 local terms energy: -82.988067 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -203.586912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.586912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.586912 (E_RNA) where: Base-Base interactions energy: -132.882 where: short stacking energy: -61.678 Base-Backbone interact. energy: -0.094 local terms energy: -70.610913 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -12.440 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -175.728948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.728948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.728948 (E_RNA) where: Base-Base interactions energy: -109.967 where: short stacking energy: -42.344 Base-Backbone interact. energy: 1.608 local terms energy: -67.370390 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -112.105027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.105027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.105027 (E_RNA) where: Base-Base interactions energy: -45.723 where: short stacking energy: -37.913 Base-Backbone interact. energy: 0.624 local terms energy: -67.005375 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -6.513 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: 250 Temperature: 1.200000 Total energy: -89.121243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.121243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.121243 (E_RNA) where: Base-Base interactions energy: -30.646 where: short stacking energy: -16.689 Base-Backbone interact. energy: -0.214 local terms energy: -58.262038 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: 0.613 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -92.308625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.308625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.308625 (E_RNA) where: Base-Base interactions energy: -38.050 where: short stacking energy: -38.050 Base-Backbone interact. energy: -0.070 local terms energy: -54.188691 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -90.738120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.738120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.738120 (E_RNA) where: Base-Base interactions energy: -43.299 where: short stacking energy: -28.019 Base-Backbone interact. energy: -0.159 local terms energy: -47.280379 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: 0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -79.754604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.754604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.754604 (E_RNA) where: Base-Base interactions energy: -24.230 where: short stacking energy: -18.509 Base-Backbone interact. energy: -0.431 local terms energy: -55.093066 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: 3.356 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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -264.734684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.734684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.734684 (E_RNA) where: Base-Base interactions energy: -167.584 where: short stacking energy: -72.278 Base-Backbone interact. energy: -0.085 local terms energy: -97.065041 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -26.226 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -218.140968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.140968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.140968 (E_RNA) where: Base-Base interactions energy: -138.558 where: short stacking energy: -64.580 Base-Backbone interact. energy: -0.408 local terms energy: -79.174949 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -222.847783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.847783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.847783 (E_RNA) where: Base-Base interactions energy: -150.728 where: short stacking energy: -45.741 Base-Backbone interact. energy: -1.492 local terms energy: -70.627980 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -13.128 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -185.230549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.230549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.230549 (E_RNA) where: Base-Base interactions energy: -108.052 where: short stacking energy: -54.713 Base-Backbone interact. energy: -0.575 local terms energy: -76.604184 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -16.620 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: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -196.580428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.580428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.580428 (E_RNA) where: Base-Base interactions energy: -132.886 where: short stacking energy: -45.593 Base-Backbone interact. energy: 1.476 local terms energy: -65.171039 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -7.400 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -95.141036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.141036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.141036 (E_RNA) where: Base-Base interactions energy: -29.538 where: short stacking energy: -28.360 Base-Backbone interact. energy: 0.942 local terms energy: -66.545226 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -3.549 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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -108.388394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.388394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.388394 (E_RNA) where: Base-Base interactions energy: -55.363 where: short stacking energy: -41.798 Base-Backbone interact. energy: 1.196 local terms energy: -54.221083 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -11.922 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: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -84.756244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.756244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.756244 (E_RNA) where: Base-Base interactions energy: -29.931 where: short stacking energy: -15.360 Base-Backbone interact. energy: -0.510 local terms energy: -54.314472 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -102.067596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.067596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.067596 (E_RNA) where: Base-Base interactions energy: -39.853 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.083 local terms energy: -62.132072 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: 1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -78.109065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.109065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.109065 (E_RNA) where: Base-Base interactions energy: -31.581 where: short stacking energy: -24.354 Base-Backbone interact. energy: 2.551 local terms energy: -49.079220 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: 1.657 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: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -251.666503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.666503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.666503 (E_RNA) where: Base-Base interactions energy: -160.200 where: short stacking energy: -71.304 Base-Backbone interact. energy: 0.255 local terms energy: -91.721536 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -24.483 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -228.362494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.362494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.362494 (E_RNA) where: Base-Base interactions energy: -148.503 where: short stacking energy: -76.291 Base-Backbone interact. energy: -0.371 local terms energy: -79.489025 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -214.264218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.264218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.264218 (E_RNA) where: Base-Base interactions energy: -131.390 where: short stacking energy: -62.927 Base-Backbone interact. energy: -0.636 local terms energy: -82.239038 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -11.984 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: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -180.029904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.029904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.029904 (E_RNA) where: Base-Base interactions energy: -104.426 where: short stacking energy: -47.916 Base-Backbone interact. energy: -0.096 local terms energy: -75.508169 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -194.828239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.828239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.828239 (E_RNA) where: Base-Base interactions energy: -130.936 where: short stacking energy: -51.206 Base-Backbone interact. energy: -0.125 local terms energy: -63.766849 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -99.453729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.453729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.453729 (E_RNA) where: Base-Base interactions energy: -36.011 where: short stacking energy: -29.991 Base-Backbone interact. energy: -0.298 local terms energy: -63.144397 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -102.013042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.013042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.013042 (E_RNA) where: Base-Base interactions energy: -42.685 where: short stacking energy: -28.288 Base-Backbone interact. energy: -0.356 local terms energy: -58.971606 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -113.570764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.570764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.570764 (E_RNA) where: Base-Base interactions energy: -65.194 where: short stacking energy: -34.251 Base-Backbone interact. energy: -0.122 local terms energy: -48.254272 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -1.651 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -107.075281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.075281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.075281 (E_RNA) where: Base-Base interactions energy: -39.814 where: short stacking energy: -35.530 Base-Backbone interact. energy: -0.816 local terms energy: -66.444963 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -89.715685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.715685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.715685 (E_RNA) where: Base-Base interactions energy: -34.796 where: short stacking energy: -26.736 Base-Backbone interact. energy: 0.099 local terms energy: -55.018770 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -9.123 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -266.964929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.964929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.964929 (E_RNA) where: Base-Base interactions energy: -176.109 where: short stacking energy: -76.889 Base-Backbone interact. energy: -0.002 local terms energy: -90.853361 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -213.987617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.987617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.987617 (E_RNA) where: Base-Base interactions energy: -142.126 where: short stacking energy: -71.754 Base-Backbone interact. energy: -1.148 local terms energy: -70.713506 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -16.790 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -192.442179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.442179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.442179 (E_RNA) where: Base-Base interactions energy: -116.821 where: short stacking energy: -48.928 Base-Backbone interact. energy: -0.303 local terms energy: -75.318436 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -195.797440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.797440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.797440 (E_RNA) where: Base-Base interactions energy: -118.448 where: short stacking energy: -49.159 Base-Backbone interact. energy: -1.059 local terms energy: -76.290848 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -204.176831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.176831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.176831 (E_RNA) where: Base-Base interactions energy: -124.024 where: short stacking energy: -61.616 Base-Backbone interact. energy: -0.075 local terms energy: -80.077595 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -14.234 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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -108.402238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.402238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.402238 (E_RNA) where: Base-Base interactions energy: -37.916 where: short stacking energy: -26.341 Base-Backbone interact. energy: -1.569 local terms energy: -68.917486 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -92.232172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.232172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.232172 (E_RNA) where: Base-Base interactions energy: -31.976 where: short stacking energy: -20.073 Base-Backbone interact. energy: -0.922 local terms energy: -59.333340 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: 1.191 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -113.037170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.037170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.037170 (E_RNA) where: Base-Base interactions energy: -56.429 where: short stacking energy: -41.256 Base-Backbone interact. energy: -0.293 local terms energy: -56.316108 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -8.912 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -6.458 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -86.817998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.817998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.817998 (E_RNA) where: Base-Base interactions energy: -33.010 where: short stacking energy: -26.707 Base-Backbone interact. energy: 0.815 local terms energy: -54.622783 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: 3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -88.190113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.190113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.190113 (E_RNA) where: Base-Base interactions energy: -27.105 where: short stacking energy: -25.131 Base-Backbone interact. energy: 1.392 local terms energy: -62.476933 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -3.513 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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -259.347640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.347640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.347640 (E_RNA) where: Base-Base interactions energy: -166.401 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.001 local terms energy: -92.945371 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -220.137024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.137024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.137024 (E_RNA) where: Base-Base interactions energy: -140.385 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.234 local terms energy: -79.518355 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -12.268 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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -207.025991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.025991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.025991 (E_RNA) where: Base-Base interactions energy: -128.091 where: short stacking energy: -55.049 Base-Backbone interact. energy: -0.142 local terms energy: -78.793220 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -18.264 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -158.354109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.354109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.354109 (E_RNA) where: Base-Base interactions energy: -86.736 where: short stacking energy: -57.435 Base-Backbone interact. energy: 1.712 local terms energy: -73.329366 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -206.164576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.164576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.164576 (E_RNA) where: Base-Base interactions energy: -131.724 where: short stacking energy: -72.124 Base-Backbone interact. energy: -0.077 local terms energy: -74.362679 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -20.041 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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -101.463115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.463115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.463115 (E_RNA) where: Base-Base interactions energy: -39.849 where: short stacking energy: -30.718 Base-Backbone interact. energy: -0.608 local terms energy: -61.006153 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -1.229 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -108.530314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.530314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.530314 (E_RNA) where: Base-Base interactions energy: -45.140 where: short stacking energy: -39.063 Base-Backbone interact. energy: -0.088 local terms energy: -63.302096 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -10.606 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -93.932681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.932681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.932681 (E_RNA) where: Base-Base interactions energy: -42.242 where: short stacking energy: -35.320 Base-Backbone interact. energy: -0.166 local terms energy: -51.524439 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -88.820095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.820095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.820095 (E_RNA) where: Base-Base interactions energy: -27.078 where: short stacking energy: -27.078 Base-Backbone interact. energy: -0.653 local terms energy: -61.089609 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -4.688 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -87.571158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.571158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.571158 (E_RNA) where: Base-Base interactions energy: -26.763 where: short stacking energy: -26.763 Base-Backbone interact. energy: -0.166 local terms energy: -60.642631 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -265.547886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.547886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.547886 (E_RNA) where: Base-Base interactions energy: -172.238 where: short stacking energy: -82.771 Base-Backbone interact. energy: -0.044 local terms energy: -93.266305 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -217.270745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.270745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.270745 (E_RNA) where: Base-Base interactions energy: -145.097 where: short stacking energy: -63.016 Base-Backbone interact. energy: -0.221 local terms energy: -71.952455 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -12.218 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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -222.162780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.162780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.162780 (E_RNA) where: Base-Base interactions energy: -139.181 where: short stacking energy: -67.804 Base-Backbone interact. energy: -1.331 local terms energy: -81.651610 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.899 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: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -208.670960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.670960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.670960 (E_RNA) where: Base-Base interactions energy: -125.864 where: short stacking energy: -63.898 Base-Backbone interact. energy: -0.567 local terms energy: -82.240098 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -150.351359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.351359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.351359 (E_RNA) where: Base-Base interactions energy: -76.646 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.110 local terms energy: -73.595449 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -109.211834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.211834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.211834 (E_RNA) where: Base-Base interactions energy: -54.085 where: short stacking energy: -23.551 Base-Backbone interact. energy: -0.539 local terms energy: -54.588611 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: 3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -101.616039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.616039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.616039 (E_RNA) where: Base-Base interactions energy: -40.144 where: short stacking energy: -33.423 Base-Backbone interact. energy: -0.030 local terms energy: -61.442178 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -89.555449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.555449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.555449 (E_RNA) where: Base-Base interactions energy: -38.916 where: short stacking energy: -24.490 Base-Backbone interact. energy: 1.485 local terms energy: -52.124130 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -89.943180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.943180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.943180 (E_RNA) where: Base-Base interactions energy: -30.244 where: short stacking energy: -30.040 Base-Backbone interact. energy: -0.130 local terms energy: -59.569302 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -3.004 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -85.345762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.345762 (E_RNA) where: Base-Base interactions energy: -38.867 where: short stacking energy: -28.799 Base-Backbone interact. energy: -0.010 local terms energy: -46.469266 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: 2.214 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -259.999372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.999372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.999372 (E_RNA) where: Base-Base interactions energy: -165.609 where: short stacking energy: -74.031 Base-Backbone interact. energy: -0.117 local terms energy: -94.272821 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -208.111735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.111735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.111735 (E_RNA) where: Base-Base interactions energy: -143.661 where: short stacking energy: -49.962 Base-Backbone interact. energy: 1.449 local terms energy: -65.899290 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -11.283 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: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -206.550666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.550666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.550666 (E_RNA) where: Base-Base interactions energy: -130.762 where: short stacking energy: -56.656 Base-Backbone interact. energy: 0.594 local terms energy: -76.382725 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -14.082 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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -207.506369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.506369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.506369 (E_RNA) where: Base-Base interactions energy: -126.990 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.756 local terms energy: -79.759940 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -17.488 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -174.288167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.288167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.288167 (E_RNA) where: Base-Base interactions energy: -99.116 where: short stacking energy: -52.900 Base-Backbone interact. energy: 0.955 local terms energy: -76.127308 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -8.243 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: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -124.143168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.143168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.143168 (E_RNA) where: Base-Base interactions energy: -63.432 where: short stacking energy: -34.627 Base-Backbone interact. energy: -1.223 local terms energy: -59.487937 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -8.445 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.159 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: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -109.344425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.344425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.344425 (E_RNA) where: Base-Base interactions energy: -39.160 where: short stacking energy: -39.160 Base-Backbone interact. energy: -0.016 local terms energy: -70.168224 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -10.511 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -85.759249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.759249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.759249 (E_RNA) where: Base-Base interactions energy: -23.504 where: short stacking energy: -17.282 Base-Backbone interact. energy: -0.315 local terms energy: -61.939860 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -99.205726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.205726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.205726 (E_RNA) where: Base-Base interactions energy: -35.503 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.307 local terms energy: -63.396256 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -76.698044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.698044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.698044 (E_RNA) where: Base-Base interactions energy: -22.802 where: short stacking energy: -22.802 Base-Backbone interact. energy: -0.151 local terms energy: -53.745410 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -4.477 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -253.362104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.362104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.362104 (E_RNA) where: Base-Base interactions energy: -159.650 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.001 local terms energy: -93.710907 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -231.938942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.938942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.938942 (E_RNA) where: Base-Base interactions energy: -164.388 where: short stacking energy: -68.049 Base-Backbone interact. energy: -0.219 local terms energy: -67.332309 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -10.333 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -211.245305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.245305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.245305 (E_RNA) where: Base-Base interactions energy: -145.345 where: short stacking energy: -51.099 Base-Backbone interact. energy: 0.867 local terms energy: -66.767279 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -200.099643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.099643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.099643 (E_RNA) where: Base-Base interactions energy: -132.510 where: short stacking energy: -58.548 Base-Backbone interact. energy: 1.081 local terms energy: -68.671215 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -181.199086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.199086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.199086 (E_RNA) where: Base-Base interactions energy: -112.165 where: short stacking energy: -50.109 Base-Backbone interact. energy: -1.164 local terms energy: -67.870619 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -13.882 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -116.669280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.669280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.669280 (E_RNA) where: Base-Base interactions energy: -49.108 where: short stacking energy: -41.804 Base-Backbone interact. energy: 0.954 local terms energy: -68.515406 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -12.134 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -107.517633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.517633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.517633 (E_RNA) where: Base-Base interactions energy: -50.794 where: short stacking energy: -34.734 Base-Backbone interact. energy: -0.283 local terms energy: -56.440574 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -92.426248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.426248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.426248 (E_RNA) where: Base-Base interactions energy: -33.908 where: short stacking energy: -22.284 Base-Backbone interact. energy: -0.248 local terms energy: -58.271035 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.483 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -96.763739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.763739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.763739 (E_RNA) where: Base-Base interactions energy: -53.756 where: short stacking energy: -12.540 Base-Backbone interact. energy: -0.328 local terms energy: -42.680235 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: 6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -82.621821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.621821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.621821 (E_RNA) where: Base-Base interactions energy: -22.146 where: short stacking energy: -17.068 Base-Backbone interact. energy: -0.284 local terms energy: -60.192143 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -264.605659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.605659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.605659 (E_RNA) where: Base-Base interactions energy: -169.689 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.003 local terms energy: -94.913821 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -25.367 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: 258 Temperature: 0.950000 Total energy: -229.010127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.010127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.010127 (E_RNA) where: Base-Base interactions energy: -147.777 where: short stacking energy: -67.862 Base-Backbone interact. energy: 0.215 local terms energy: -81.448035 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -19.808 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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -193.171486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.171486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.171486 (E_RNA) where: Base-Base interactions energy: -123.832 where: short stacking energy: -49.860 Base-Backbone interact. energy: 0.090 local terms energy: -69.429601 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -213.486843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.486843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.486843 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -62.824 Base-Backbone interact. energy: -0.238 local terms energy: -78.554508 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -177.147959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.147959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.147959 (E_RNA) where: Base-Base interactions energy: -114.440 where: short stacking energy: -48.749 Base-Backbone interact. energy: -0.056 local terms energy: -62.652001 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -10.861 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -102.951831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.951831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.951831 (E_RNA) where: Base-Base interactions energy: -31.553 where: short stacking energy: -31.553 Base-Backbone interact. energy: -0.003 local terms energy: -71.395811 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -95.302453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.302453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.302453 (E_RNA) where: Base-Base interactions energy: -35.150 where: short stacking energy: -25.105 Base-Backbone interact. energy: -0.648 local terms energy: -59.504668 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -112.833772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.833772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.833772 (E_RNA) where: Base-Base interactions energy: -54.896 where: short stacking energy: -34.506 Base-Backbone interact. energy: -0.852 local terms energy: -57.086165 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -3.149 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -88.393264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.393264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.393264 (E_RNA) where: Base-Base interactions energy: -39.434 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.131 local terms energy: -48.828530 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -83.170548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.170548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.170548 (E_RNA) where: Base-Base interactions energy: -29.637 where: short stacking energy: -26.659 Base-Backbone interact. energy: -0.301 local terms energy: -53.231989 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -264.970603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.970603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.970603 (E_RNA) where: Base-Base interactions energy: -169.118 where: short stacking energy: -79.007 Base-Backbone interact. energy: -0.007 local terms energy: -95.845390 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -24.625 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: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -240.285954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.285954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.285954 (E_RNA) where: Base-Base interactions energy: -156.636 where: short stacking energy: -64.120 Base-Backbone interact. energy: 0.819 local terms energy: -84.468836 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -15.603 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -206.233259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.233259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.233259 (E_RNA) where: Base-Base interactions energy: -136.298 where: short stacking energy: -51.194 Base-Backbone interact. energy: -0.277 local terms energy: -69.657736 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -10.987 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -188.649109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.649109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.649109 (E_RNA) where: Base-Base interactions energy: -119.251 where: short stacking energy: -46.139 Base-Backbone interact. energy: 1.199 local terms energy: -70.597687 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -178.710906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.710906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.710906 (E_RNA) where: Base-Base interactions energy: -110.776 where: short stacking energy: -55.341 Base-Backbone interact. energy: -0.216 local terms energy: -67.718278 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -103.653333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.653333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.653333 (E_RNA) where: Base-Base interactions energy: -35.739 where: short stacking energy: -33.483 Base-Backbone interact. energy: -0.050 local terms energy: -67.864024 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -99.808430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.808430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.808430 (E_RNA) where: Base-Base interactions energy: -37.295 where: short stacking energy: -37.295 Base-Backbone interact. energy: -0.004 local terms energy: -62.509653 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -96.100860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.100860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.100860 (E_RNA) where: Base-Base interactions energy: -36.212 where: short stacking energy: -32.592 Base-Backbone interact. energy: 0.167 local terms energy: -60.056149 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: 0.417 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: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -100.417996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.417996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.417996 (E_RNA) where: Base-Base interactions energy: -50.905 where: short stacking energy: -28.327 Base-Backbone interact. energy: 0.216 local terms energy: -49.729297 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -80.046628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.046628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.046628 (E_RNA) where: Base-Base interactions energy: -28.659 where: short stacking energy: -19.616 Base-Backbone interact. energy: -0.592 local terms energy: -50.795924 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -256.513638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.513638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.513638 (E_RNA) where: Base-Base interactions energy: -166.124 where: short stacking energy: -74.617 Base-Backbone interact. energy: -0.000 local terms energy: -90.388925 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -25.264 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: 260 Temperature: 0.950000 Total energy: -234.431186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.431186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.431186 (E_RNA) where: Base-Base interactions energy: -156.176 where: short stacking energy: -64.636 Base-Backbone interact. energy: -0.203 local terms energy: -78.052155 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -206.928791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.928791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.928791 (E_RNA) where: Base-Base interactions energy: -129.702 where: short stacking energy: -57.795 Base-Backbone interact. energy: 2.604 local terms energy: -79.831070 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -17.564 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: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -159.991494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.991494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.991494 (E_RNA) where: Base-Base interactions energy: -89.044 where: short stacking energy: -46.750 Base-Backbone interact. energy: 0.632 local terms energy: -71.580282 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -7.426 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: 260 Temperature: 1.100000 Total energy: -167.164351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.164351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.164351 (E_RNA) where: Base-Base interactions energy: -95.364 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.130 local terms energy: -71.669754 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -107.228757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.228757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.228757 (E_RNA) where: Base-Base interactions energy: -37.943 where: short stacking energy: -32.930 Base-Backbone interact. energy: -0.041 local terms energy: -69.244824 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -8.875 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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -92.608861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.608861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.608861 (E_RNA) where: Base-Base interactions energy: -40.779 where: short stacking energy: -33.416 Base-Backbone interact. energy: -0.262 local terms energy: -51.567484 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: 0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -91.356075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.356075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.356075 (E_RNA) where: Base-Base interactions energy: -29.838 where: short stacking energy: -29.433 Base-Backbone interact. energy: -0.091 local terms energy: -61.427816 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -4.580 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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -82.667119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.667119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.667119 (E_RNA) where: Base-Base interactions energy: -27.801 where: short stacking energy: -26.040 Base-Backbone interact. energy: 0.707 local terms energy: -55.573356 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: 0.048 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -109.151836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.151836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.151836 (E_RNA) where: Base-Base interactions energy: -45.761 where: short stacking energy: -22.468 Base-Backbone interact. energy: 0.321 local terms energy: -63.712259 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -0.717 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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -246.692564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.692564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.692564 (E_RNA) where: Base-Base interactions energy: -160.101 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.070 local terms energy: -86.521391 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -20.685 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: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -234.623501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.623501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.623501 (E_RNA) where: Base-Base interactions energy: -152.124 where: short stacking energy: -59.621 Base-Backbone interact. energy: -0.030 local terms energy: -82.469193 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -218.683388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.683388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.683388 (E_RNA) where: Base-Base interactions energy: -140.529 where: short stacking energy: -65.093 Base-Backbone interact. energy: 1.416 local terms energy: -79.570010 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -13.562 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -163.835024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.835024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.835024 (E_RNA) where: Base-Base interactions energy: -87.475 where: short stacking energy: -45.707 Base-Backbone interact. energy: -0.130 local terms energy: -76.229850 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -149.245828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.245828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.245828 (E_RNA) where: Base-Base interactions energy: -85.670 where: short stacking energy: -51.618 Base-Backbone interact. energy: 1.553 local terms energy: -65.128417 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -99.862103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.862103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.862103 (E_RNA) where: Base-Base interactions energy: -39.793 where: short stacking energy: -39.793 Base-Backbone interact. energy: 0.151 local terms energy: -60.220865 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -10.366 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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -106.837790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.837790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.837790 (E_RNA) where: Base-Base interactions energy: -44.193 where: short stacking energy: -42.952 Base-Backbone interact. energy: -0.066 local terms energy: -62.578452 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -12.152 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -98.873300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.873300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.873300 (E_RNA) where: Base-Base interactions energy: -37.405 where: short stacking energy: -30.086 Base-Backbone interact. energy: 0.570 local terms energy: -62.038281 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -11.238 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: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -82.813980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.813980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.813980 (E_RNA) where: Base-Base interactions energy: -33.953 where: short stacking energy: -29.569 Base-Backbone interact. energy: -0.406 local terms energy: -48.454908 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: 4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -83.613130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.613130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.613130 (E_RNA) where: Base-Base interactions energy: -31.897 where: short stacking energy: -31.062 Base-Backbone interact. energy: -0.187 local terms energy: -51.529939 where: bonds (distance) C4'-P energy: -3.573 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -252.644084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.644084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.644084 (E_RNA) where: Base-Base interactions energy: -166.678 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.003 local terms energy: -85.963113 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -236.933374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.933374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.933374 (E_RNA) where: Base-Base interactions energy: -154.284 where: short stacking energy: -69.071 Base-Backbone interact. energy: -0.180 local terms energy: -82.469171 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -23.229 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: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -231.653339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.653339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.653339 (E_RNA) where: Base-Base interactions energy: -150.754 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.377 local terms energy: -80.522365 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -168.275448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.275448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.275448 (E_RNA) where: Base-Base interactions energy: -89.148 where: short stacking energy: -47.196 Base-Backbone interact. energy: -0.118 local terms energy: -79.009463 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -154.088754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.088754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.088754 (E_RNA) where: Base-Base interactions energy: -93.273 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.516 local terms energy: -60.299775 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -116.906375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.906375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.906375 (E_RNA) where: Base-Base interactions energy: -40.562 where: short stacking energy: -40.370 Base-Backbone interact. energy: -0.013 local terms energy: -76.331697 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -109.270917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.270917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.270917 (E_RNA) where: Base-Base interactions energy: -56.141 where: short stacking energy: -40.649 Base-Backbone interact. energy: -0.161 local terms energy: -52.969166 where: bonds (distance) C4'-P energy: -8.942 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -100.090125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.090125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.090125 (E_RNA) where: Base-Base interactions energy: -41.160 where: short stacking energy: -41.160 Base-Backbone interact. energy: -0.303 local terms energy: -58.627373 where: bonds (distance) C4'-P energy: -9.242 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -7.376 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -83.269767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.269767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.269767 (E_RNA) where: Base-Base interactions energy: -32.074 where: short stacking energy: -26.452 Base-Backbone interact. energy: -0.136 local terms energy: -51.060023 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -79.551062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.551062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.551062 (E_RNA) where: Base-Base interactions energy: -19.453 where: short stacking energy: -19.453 Base-Backbone interact. energy: -0.090 local terms energy: -60.008423 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -6.073 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -4.065 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: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -255.188381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.188381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.188381 (E_RNA) where: Base-Base interactions energy: -168.263 where: short stacking energy: -76.807 Base-Backbone interact. energy: -0.027 local terms energy: -86.898641 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -240.673123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.673123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.673123 (E_RNA) where: Base-Base interactions energy: -151.434 where: short stacking energy: -75.609 Base-Backbone interact. energy: -0.441 local terms energy: -88.797971 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -22.142 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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -228.249937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.249937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.249937 (E_RNA) where: Base-Base interactions energy: -148.095 where: short stacking energy: -62.533 Base-Backbone interact. energy: -0.214 local terms energy: -79.940972 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -160.700002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.700002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.700002 (E_RNA) where: Base-Base interactions energy: -91.025 where: short stacking energy: -49.501 Base-Backbone interact. energy: -0.302 local terms energy: -69.372965 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -145.236580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.236580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.236580 (E_RNA) where: Base-Base interactions energy: -78.475 where: short stacking energy: -43.912 Base-Backbone interact. energy: -0.254 local terms energy: -66.507551 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -7.884 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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -107.552822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.552822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.552822 (E_RNA) where: Base-Base interactions energy: -48.111 where: short stacking energy: -28.811 Base-Backbone interact. energy: 0.191 local terms energy: -59.632227 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -5.863 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -100.041554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.041554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.041554 (E_RNA) where: Base-Base interactions energy: -32.870 where: short stacking energy: -32.870 Base-Backbone interact. energy: 0.401 local terms energy: -67.571880 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -7.626 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -102.214266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.214266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.214266 (E_RNA) where: Base-Base interactions energy: -41.666 where: short stacking energy: -29.668 Base-Backbone interact. energy: -0.561 local terms energy: -59.987031 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -6.532 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -86.462272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.462272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.462272 (E_RNA) where: Base-Base interactions energy: -29.575 where: short stacking energy: -17.286 Base-Backbone interact. energy: 0.398 local terms energy: -57.286088 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: 2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -84.196013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.196013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.196013 (E_RNA) where: Base-Base interactions energy: -32.389 where: short stacking energy: -17.922 Base-Backbone interact. energy: 0.027 local terms energy: -51.834175 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -265.329733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.329733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.329733 (E_RNA) where: Base-Base interactions energy: -167.207 where: short stacking energy: -80.447 Base-Backbone interact. energy: -0.014 local terms energy: -98.109328 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -236.842818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.842818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.842818 (E_RNA) where: Base-Base interactions energy: -151.205 where: short stacking energy: -73.796 Base-Backbone interact. energy: -0.255 local terms energy: -85.381925 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -215.144152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.144152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.144152 (E_RNA) where: Base-Base interactions energy: -131.602 where: short stacking energy: -66.901 Base-Backbone interact. energy: -0.612 local terms energy: -82.930214 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -174.865659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.865659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.865659 (E_RNA) where: Base-Base interactions energy: -114.557 where: short stacking energy: -47.247 Base-Backbone interact. energy: -0.192 local terms energy: -60.115805 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -14.125 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: 264 Temperature: 1.100000 Total energy: -111.059849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.059849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.059849 (E_RNA) where: Base-Base interactions energy: -45.159 where: short stacking energy: -30.295 Base-Backbone interact. energy: 1.042 local terms energy: -66.943144 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -4.872 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -144.413162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.413162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.413162 (E_RNA) where: Base-Base interactions energy: -67.308 where: short stacking energy: -41.315 Base-Backbone interact. energy: 1.352 local terms energy: -78.456878 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -101.049355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.049355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.049355 (E_RNA) where: Base-Base interactions energy: -44.214 where: short stacking energy: -32.237 Base-Backbone interact. energy: -0.680 local terms energy: -56.154435 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: 1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -96.507975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.507975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.507975 (E_RNA) where: Base-Base interactions energy: -34.169 where: short stacking energy: -28.201 Base-Backbone interact. energy: 0.432 local terms energy: -62.770768 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -9.593 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -82.633169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.633169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.633169 (E_RNA) where: Base-Base interactions energy: -29.577 where: short stacking energy: -16.391 Base-Backbone interact. energy: -0.438 local terms energy: -52.618838 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -87.904609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.904609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.904609 (E_RNA) where: Base-Base interactions energy: -39.951 where: short stacking energy: -33.605 Base-Backbone interact. energy: 0.031 local terms energy: -47.984486 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: 2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -247.281884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.281884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.281884 (E_RNA) where: Base-Base interactions energy: -161.728 where: short stacking energy: -76.479 Base-Backbone interact. energy: -0.001 local terms energy: -85.553028 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -22.513 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: 265 Temperature: 0.950000 Total energy: -231.804758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.804758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.804758 (E_RNA) where: Base-Base interactions energy: -147.471 where: short stacking energy: -60.881 Base-Backbone interact. energy: -0.137 local terms energy: -84.197135 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -223.422543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.422543 (E_RNA) where: Base-Base interactions energy: -141.333 where: short stacking energy: -71.981 Base-Backbone interact. energy: -1.261 local terms energy: -80.829156 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -185.515135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.515135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.515135 (E_RNA) where: Base-Base interactions energy: -108.025 where: short stacking energy: -62.583 Base-Backbone interact. energy: -0.891 local terms energy: -76.598655 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -120.968826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.968826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.968826 (E_RNA) where: Base-Base interactions energy: -55.083 where: short stacking energy: -45.142 Base-Backbone interact. energy: -0.075 local terms energy: -65.810642 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -110.056484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.056484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.056484 (E_RNA) where: Base-Base interactions energy: -50.616 where: short stacking energy: -30.802 Base-Backbone interact. energy: -0.118 local terms energy: -59.322411 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -90.564605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.564605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.564605 (E_RNA) where: Base-Base interactions energy: -24.020 where: short stacking energy: -23.916 Base-Backbone interact. energy: 0.182 local terms energy: -66.726739 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -83.998842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.998842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.998842 (E_RNA) where: Base-Base interactions energy: -28.721 where: short stacking energy: -18.256 Base-Backbone interact. energy: -1.254 local terms energy: -54.023439 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -80.047294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.047294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.047294 (E_RNA) where: Base-Base interactions energy: -21.663 where: short stacking energy: -21.345 Base-Backbone interact. energy: -0.223 local terms energy: -58.161440 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -81.053216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.053216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.053216 (E_RNA) where: Base-Base interactions energy: -24.340 where: short stacking energy: -24.304 Base-Backbone interact. energy: -0.237 local terms energy: -56.476128 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -255.786112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.786112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.786112 (E_RNA) where: Base-Base interactions energy: -166.102 where: short stacking energy: -78.910 Base-Backbone interact. energy: -0.028 local terms energy: -89.655455 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -235.703830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.703830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.703830 (E_RNA) where: Base-Base interactions energy: -149.849 where: short stacking energy: -69.617 Base-Backbone interact. energy: -0.022 local terms energy: -85.833137 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -190.871204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.871204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.871204 (E_RNA) where: Base-Base interactions energy: -111.085 where: short stacking energy: -54.733 Base-Backbone interact. energy: -0.889 local terms energy: -78.896362 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -204.885517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.885517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.885517 (E_RNA) where: Base-Base interactions energy: -128.506 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.459 local terms energy: -75.921125 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -109.219097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.219097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.219097 (E_RNA) where: Base-Base interactions energy: -36.239 where: short stacking energy: -31.588 Base-Backbone interact. energy: -0.205 local terms energy: -72.774667 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -106.892572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.892572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.892572 (E_RNA) where: Base-Base interactions energy: -44.418 where: short stacking energy: -34.572 Base-Backbone interact. energy: 2.154 local terms energy: -64.628086 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -5.021 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -92.355034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.355034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.355034 (E_RNA) where: Base-Base interactions energy: -36.182 where: short stacking energy: -29.752 Base-Backbone interact. energy: -0.240 local terms energy: -55.933432 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -5.911 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -88.741896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.741896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.741896 (E_RNA) where: Base-Base interactions energy: -29.438 where: short stacking energy: -11.360 Base-Backbone interact. energy: -0.174 local terms energy: -59.129333 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: 2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -81.128943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.128943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.128943 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -26.799 Base-Backbone interact. energy: 1.148 local terms energy: -44.499800 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -9.043 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: 4.413 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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -83.381935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.381935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.381935 (E_RNA) where: Base-Base interactions energy: -29.030 where: short stacking energy: -27.189 Base-Backbone interact. energy: -0.527 local terms energy: -53.824649 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -268.278852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.278852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.278852 (E_RNA) where: Base-Base interactions energy: -173.942 where: short stacking energy: -76.315 Base-Backbone interact. energy: -0.025 local terms energy: -94.312046 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -214.790599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.790599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.790599 (E_RNA) where: Base-Base interactions energy: -140.612 where: short stacking energy: -48.871 Base-Backbone interact. energy: -0.691 local terms energy: -73.487554 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -11.536 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -216.760674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.760674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.760674 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -64.515 Base-Backbone interact. energy: -0.180 local terms energy: -66.742920 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -207.411138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.411138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.411138 (E_RNA) where: Base-Base interactions energy: -127.572 where: short stacking energy: -58.008 Base-Backbone interact. energy: -0.073 local terms energy: -79.766115 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -16.511 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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -109.963207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.963207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.963207 (E_RNA) where: Base-Base interactions energy: -42.566 where: short stacking energy: -34.933 Base-Backbone interact. energy: -0.210 local terms energy: -67.187591 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -4.692 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -118.575563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.575563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.575563 (E_RNA) where: Base-Base interactions energy: -49.207 where: short stacking energy: -44.712 Base-Backbone interact. energy: -0.081 local terms energy: -69.287785 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -6.915 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -96.751641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.751641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.751641 (E_RNA) where: Base-Base interactions energy: -42.022 where: short stacking energy: -41.840 Base-Backbone interact. energy: -0.974 local terms energy: -53.755518 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -4.529 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -93.712952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.712952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.712952 (E_RNA) where: Base-Base interactions energy: -34.595 where: short stacking energy: -34.940 Base-Backbone interact. energy: -0.309 local terms energy: -58.809583 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -89.283146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.283146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.283146 (E_RNA) where: Base-Base interactions energy: -34.384 where: short stacking energy: -29.529 Base-Backbone interact. energy: -0.239 local terms energy: -54.660049 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -3.324 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -89.434138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.434138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.434138 (E_RNA) where: Base-Base interactions energy: -40.365 where: short stacking energy: -21.557 Base-Backbone interact. energy: -0.442 local terms energy: -48.627001 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -269.337487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.337487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.337487 (E_RNA) where: Base-Base interactions energy: -173.522 where: short stacking energy: -79.558 Base-Backbone interact. energy: -0.082 local terms energy: -95.733604 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -213.074823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.074823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.074823 (E_RNA) where: Base-Base interactions energy: -126.939 where: short stacking energy: -57.482 Base-Backbone interact. energy: -0.068 local terms energy: -86.068518 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -237.123806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.123806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.123806 (E_RNA) where: Base-Base interactions energy: -160.967 where: short stacking energy: -77.076 Base-Backbone interact. energy: -0.661 local terms energy: -75.496216 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -220.545681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.545681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.545681 (E_RNA) where: Base-Base interactions energy: -141.385 where: short stacking energy: -58.369 Base-Backbone interact. energy: -0.017 local terms energy: -79.143552 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -157.133390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.133390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.133390 (E_RNA) where: Base-Base interactions energy: -96.338 where: short stacking energy: -43.303 Base-Backbone interact. energy: -0.775 local terms energy: -60.020920 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -102.175300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.175300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.175300 (E_RNA) where: Base-Base interactions energy: -44.588 where: short stacking energy: -35.472 Base-Backbone interact. energy: 0.551 local terms energy: -58.138655 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -92.584759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.584759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.584759 (E_RNA) where: Base-Base interactions energy: -37.385 where: short stacking energy: -30.015 Base-Backbone interact. energy: 0.316 local terms energy: -55.515237 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -86.664127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.664127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.664127 (E_RNA) where: Base-Base interactions energy: -36.387 where: short stacking energy: -36.154 Base-Backbone interact. energy: -0.240 local terms energy: -50.036563 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -85.874786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.874786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.874786 (E_RNA) where: Base-Base interactions energy: -31.187 where: short stacking energy: -31.187 Base-Backbone interact. energy: -0.102 local terms energy: -54.585709 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -84.665873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.665873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.665873 (E_RNA) where: Base-Base interactions energy: -33.400 where: short stacking energy: -22.705 Base-Backbone interact. energy: -0.233 local terms energy: -51.033383 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -8.942 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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -270.174074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.174074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.174074 (E_RNA) where: Base-Base interactions energy: -178.791 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.025 local terms energy: -91.358046 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -239.442765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.442765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.442765 (E_RNA) where: Base-Base interactions energy: -158.141 where: short stacking energy: -64.312 Base-Backbone interact. energy: 0.584 local terms energy: -81.885553 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -17.343 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -217.309406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.309406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.309406 (E_RNA) where: Base-Base interactions energy: -140.768 where: short stacking energy: -52.983 Base-Backbone interact. energy: -0.697 local terms energy: -75.844227 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -18.984 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -223.220015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.220015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.220015 (E_RNA) where: Base-Base interactions energy: -135.127 where: short stacking energy: -53.374 Base-Backbone interact. energy: -0.328 local terms energy: -87.764153 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -16.013 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -152.934208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.934208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.934208 (E_RNA) where: Base-Base interactions energy: -88.352 where: short stacking energy: -47.124 Base-Backbone interact. energy: -2.422 local terms energy: -62.159457 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -101.360017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.360017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.360017 (E_RNA) where: Base-Base interactions energy: -39.043 where: short stacking energy: -39.043 Base-Backbone interact. energy: -0.218 local terms energy: -62.098213 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -95.963622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.963622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.963622 (E_RNA) where: Base-Base interactions energy: -37.190 where: short stacking energy: -36.601 Base-Backbone interact. energy: -0.283 local terms energy: -58.490879 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -5.508 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: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -110.288311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.288311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.288311 (E_RNA) where: Base-Base interactions energy: -44.374 where: short stacking energy: -30.789 Base-Backbone interact. energy: -0.376 local terms energy: -65.538366 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -6.728 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -77.665542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.665542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.665542 (E_RNA) where: Base-Base interactions energy: -29.864 where: short stacking energy: -21.751 Base-Backbone interact. energy: 0.348 local terms energy: -48.148776 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: 3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -92.756744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.756744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.756744 (E_RNA) where: Base-Base interactions energy: -36.935 where: short stacking energy: -33.527 Base-Backbone interact. energy: -0.181 local terms energy: -55.640603 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -10.450 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -3.075 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -255.570489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.570489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.570489 (E_RNA) where: Base-Base interactions energy: -159.036 where: short stacking energy: -76.263 Base-Backbone interact. energy: -0.009 local terms energy: -96.524978 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -25.822 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -238.855512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.855512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.855512 (E_RNA) where: Base-Base interactions energy: -152.019 where: short stacking energy: -72.674 Base-Backbone interact. energy: -0.655 local terms energy: -86.181146 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -18.572 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -195.539010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.539010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.539010 (E_RNA) where: Base-Base interactions energy: -125.464 where: short stacking energy: -39.701 Base-Backbone interact. energy: -0.039 local terms energy: -70.036378 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -184.071569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.071569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.071569 (E_RNA) where: Base-Base interactions energy: -110.323 where: short stacking energy: -45.849 Base-Backbone interact. energy: 0.709 local terms energy: -74.458096 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -149.447718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.447718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.447718 (E_RNA) where: Base-Base interactions energy: -79.341 where: short stacking energy: -42.550 Base-Backbone interact. energy: 0.057 local terms energy: -70.163323 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -93.814910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.814910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.814910 (E_RNA) where: Base-Base interactions energy: -31.938 where: short stacking energy: -31.938 Base-Backbone interact. energy: 3.862 local terms energy: -65.738645 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -11.957 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -89.165724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.165724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.165724 (E_RNA) where: Base-Base interactions energy: -24.726 where: short stacking energy: -24.370 Base-Backbone interact. energy: -0.287 local terms energy: -64.152834 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -91.513407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.513407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.513407 (E_RNA) where: Base-Base interactions energy: -34.497 where: short stacking energy: -31.534 Base-Backbone interact. energy: 1.910 local terms energy: -58.926621 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -83.967850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.967850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.967850 (E_RNA) where: Base-Base interactions energy: -32.087 where: short stacking energy: -32.087 Base-Backbone interact. energy: 0.299 local terms energy: -52.179215 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -10.096 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -82.279018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.279018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.279018 (E_RNA) where: Base-Base interactions energy: -26.452 where: short stacking energy: -26.539 Base-Backbone interact. energy: -0.202 local terms energy: -55.624690 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: 1.539 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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -262.560408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.560408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.560408 (E_RNA) where: Base-Base interactions energy: -175.418 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.004 local terms energy: -87.137832 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -230.611560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.611560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.611560 (E_RNA) where: Base-Base interactions energy: -149.864 where: short stacking energy: -71.600 Base-Backbone interact. energy: -0.281 local terms energy: -80.466904 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -198.864625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.864625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.864625 (E_RNA) where: Base-Base interactions energy: -125.330 where: short stacking energy: -43.599 Base-Backbone interact. energy: -0.028 local terms energy: -73.507375 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -6.745 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -185.462456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.462456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.462456 (E_RNA) where: Base-Base interactions energy: -111.223 where: short stacking energy: -49.888 Base-Backbone interact. energy: -0.632 local terms energy: -73.607714 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -10.575 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -166.283650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.283650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.283650 (E_RNA) where: Base-Base interactions energy: -95.182 where: short stacking energy: -50.607 Base-Backbone interact. energy: -0.354 local terms energy: -70.747688 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -13.426 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -94.401579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.401579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.401579 (E_RNA) where: Base-Base interactions energy: -53.261 where: short stacking energy: -27.954 Base-Backbone interact. energy: -0.153 local terms energy: -40.986976 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -8.083 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: 3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -93.225335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.225335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.225335 (E_RNA) where: Base-Base interactions energy: -31.156 where: short stacking energy: -31.156 Base-Backbone interact. energy: -0.180 local terms energy: -61.889327 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -3.350 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -90.990013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.990013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.990013 (E_RNA) where: Base-Base interactions energy: -36.855 where: short stacking energy: -24.123 Base-Backbone interact. energy: 0.960 local terms energy: -55.095133 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: 0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -90.566163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.566163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.566163 (E_RNA) where: Base-Base interactions energy: -33.721 where: short stacking energy: -33.293 Base-Backbone interact. energy: -1.002 local terms energy: -55.842942 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -78.474039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.474039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.474039 (E_RNA) where: Base-Base interactions energy: -27.019 where: short stacking energy: -27.019 Base-Backbone interact. energy: -0.081 local terms energy: -51.373979 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -2.237 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -261.844244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.844244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.844244 (E_RNA) where: Base-Base interactions energy: -169.983 where: short stacking energy: -79.296 Base-Backbone interact. energy: -0.014 local terms energy: -91.847060 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -24.947 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -230.789555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.789555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.789555 (E_RNA) where: Base-Base interactions energy: -149.525 where: short stacking energy: -68.710 Base-Backbone interact. energy: -0.300 local terms energy: -80.964810 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -215.686733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.686733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.686733 (E_RNA) where: Base-Base interactions energy: -142.586 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.684 local terms energy: -72.416684 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -7.758 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -170.907836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.907836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.907836 (E_RNA) where: Base-Base interactions energy: -105.903 where: short stacking energy: -50.582 Base-Backbone interact. energy: -0.118 local terms energy: -64.886007 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -14.512 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -167.648193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.648193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.648193 (E_RNA) where: Base-Base interactions energy: -96.553 where: short stacking energy: -59.542 Base-Backbone interact. energy: -0.361 local terms energy: -70.734381 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -13.226 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -95.629565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.629565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.629565 (E_RNA) where: Base-Base interactions energy: -41.601 where: short stacking energy: -31.992 Base-Backbone interact. energy: 0.771 local terms energy: -54.799702 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -112.023017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.023017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.023017 (E_RNA) where: Base-Base interactions energy: -40.455 where: short stacking energy: -30.020 Base-Backbone interact. energy: -0.013 local terms energy: -71.555052 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -8.968 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: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -100.688508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.688508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.688508 (E_RNA) where: Base-Base interactions energy: -38.789 where: short stacking energy: -30.640 Base-Backbone interact. energy: -0.358 local terms energy: -61.542209 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -12.802 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -91.799825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.799825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.799825 (E_RNA) where: Base-Base interactions energy: -37.671 where: short stacking energy: -34.545 Base-Backbone interact. energy: 0.836 local terms energy: -54.964154 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -3.404 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -71.819992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.819992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.819992 (E_RNA) where: Base-Base interactions energy: -25.113 where: short stacking energy: -13.061 Base-Backbone interact. energy: -0.161 local terms energy: -46.545856 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: 7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -265.819584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.819584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.819584 (E_RNA) where: Base-Base interactions energy: -171.728 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.103 local terms energy: -93.988689 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -241.909592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.909592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.909592 (E_RNA) where: Base-Base interactions energy: -151.177 where: short stacking energy: -69.090 Base-Backbone interact. energy: -0.616 local terms energy: -90.116919 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -20.742 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -205.213335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.213335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.213335 (E_RNA) where: Base-Base interactions energy: -128.568 where: short stacking energy: -57.849 Base-Backbone interact. energy: -1.043 local terms energy: -75.602170 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -170.929243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.929243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.929243 (E_RNA) where: Base-Base interactions energy: -88.928 where: short stacking energy: -55.445 Base-Backbone interact. energy: -0.022 local terms energy: -81.979297 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -162.782597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.782597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.782597 (E_RNA) where: Base-Base interactions energy: -92.651 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.065 local terms energy: -70.066489 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -113.698621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.698621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.698621 (E_RNA) where: Base-Base interactions energy: -51.884 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.004 local terms energy: -61.810193 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -0.450 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -107.962792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.962792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.962792 (E_RNA) where: Base-Base interactions energy: -40.648 where: short stacking energy: -37.511 Base-Backbone interact. energy: -0.188 local terms energy: -67.127464 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -8.642 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -87.057264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.057264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.057264 (E_RNA) where: Base-Base interactions energy: -27.574 where: short stacking energy: -27.574 Base-Backbone interact. energy: -0.075 local terms energy: -59.408476 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -6.707 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -89.659771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.659771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.659771 (E_RNA) where: Base-Base interactions energy: -33.330 where: short stacking energy: -29.742 Base-Backbone interact. energy: -0.822 local terms energy: -55.507555 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -8.329 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: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -83.997235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.997235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.997235 (E_RNA) where: Base-Base interactions energy: -23.793 where: short stacking energy: -23.793 Base-Backbone interact. energy: -0.341 local terms energy: -59.862960 where: bonds (distance) C4'-P energy: -6.369 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -255.962639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.962639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.962639 (E_RNA) where: Base-Base interactions energy: -164.272 where: short stacking energy: -80.464 Base-Backbone interact. energy: -0.023 local terms energy: -91.667396 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -243.646967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.646967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.646967 (E_RNA) where: Base-Base interactions energy: -168.525 where: short stacking energy: -59.974 Base-Backbone interact. energy: -1.010 local terms energy: -74.111768 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -217.805613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.805613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.805613 (E_RNA) where: Base-Base interactions energy: -144.490 where: short stacking energy: -50.378 Base-Backbone interact. energy: -0.734 local terms energy: -72.581569 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -180.280366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.280366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.280366 (E_RNA) where: Base-Base interactions energy: -113.019 where: short stacking energy: -42.042 Base-Backbone interact. energy: -0.302 local terms energy: -66.960035 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -169.770644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.770644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.770644 (E_RNA) where: Base-Base interactions energy: -102.137 where: short stacking energy: -58.101 Base-Backbone interact. energy: -0.044 local terms energy: -67.589931 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -112.492762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.492762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.492762 (E_RNA) where: Base-Base interactions energy: -45.029 where: short stacking energy: -25.874 Base-Backbone interact. energy: -0.099 local terms energy: -67.364614 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -4.438 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -95.952908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.952908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.952908 (E_RNA) where: Base-Base interactions energy: -30.238 where: short stacking energy: -28.436 Base-Backbone interact. energy: -0.278 local terms energy: -65.436788 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -118.299830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.299830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.299830 (E_RNA) where: Base-Base interactions energy: -49.971 where: short stacking energy: -47.562 Base-Backbone interact. energy: -0.318 local terms energy: -68.011252 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -10.848 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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -93.055241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.055241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.055241 (E_RNA) where: Base-Base interactions energy: -34.829 where: short stacking energy: -34.829 Base-Backbone interact. energy: 1.111 local terms energy: -59.337597 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -91.300410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.300410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.300410 (E_RNA) where: Base-Base interactions energy: -36.131 where: short stacking energy: -29.887 Base-Backbone interact. energy: -0.224 local terms energy: -54.945693 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -4.677 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: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -252.735023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.735023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.735023 (E_RNA) where: Base-Base interactions energy: -164.044 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.013 local terms energy: -88.677921 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -245.619294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.619294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.619294 (E_RNA) where: Base-Base interactions energy: -165.649 where: short stacking energy: -63.755 Base-Backbone interact. energy: 2.330 local terms energy: -82.300227 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -210.876682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.876682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.876682 (E_RNA) where: Base-Base interactions energy: -139.490 where: short stacking energy: -43.157 Base-Backbone interact. energy: -0.385 local terms energy: -71.001920 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -9.261 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -183.123768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.123768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.123768 (E_RNA) where: Base-Base interactions energy: -110.366 where: short stacking energy: -49.023 Base-Backbone interact. energy: -1.051 local terms energy: -71.707120 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -166.333407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.333407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.333407 (E_RNA) where: Base-Base interactions energy: -94.586 where: short stacking energy: -55.054 Base-Backbone interact. energy: -0.017 local terms energy: -71.730428 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -10.984 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -13.996 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -107.738524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.738524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.738524 (E_RNA) where: Base-Base interactions energy: -51.793 where: short stacking energy: -27.258 Base-Backbone interact. energy: 1.739 local terms energy: -57.684557 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: 2.227 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -98.510135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.510135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.510135 (E_RNA) where: Base-Base interactions energy: -30.328 where: short stacking energy: -31.228 Base-Backbone interact. energy: -0.419 local terms energy: -67.763011 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -6.182 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: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -91.690895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.690895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.690895 (E_RNA) where: Base-Base interactions energy: -30.542 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.021 local terms energy: -61.128093 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -3.733 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -92.928008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.928008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.928008 (E_RNA) where: Base-Base interactions energy: -29.796 where: short stacking energy: -29.796 Base-Backbone interact. energy: -0.111 local terms energy: -63.021383 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -77.362725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.362725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.362725 (E_RNA) where: Base-Base interactions energy: -24.872 where: short stacking energy: -24.326 Base-Backbone interact. energy: -0.099 local terms energy: -52.391944 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -9.080 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -250.860835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.860835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.860835 (E_RNA) where: Base-Base interactions energy: -168.515 where: short stacking energy: -63.502 Base-Backbone interact. energy: -0.609 local terms energy: -81.737295 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -15.034 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -244.325590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.325590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.325590 (E_RNA) where: Base-Base interactions energy: -160.832 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.001 local terms energy: -83.492204 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -19.245 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: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -213.319485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.319485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.319485 (E_RNA) where: Base-Base interactions energy: -140.985 where: short stacking energy: -47.780 Base-Backbone interact. energy: -0.163 local terms energy: -72.170967 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -153.045659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.045659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.045659 (E_RNA) where: Base-Base interactions energy: -91.160 where: short stacking energy: -38.426 Base-Backbone interact. energy: 0.166 local terms energy: -62.052170 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -3.217 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: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -178.562543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.562543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.562543 (E_RNA) where: Base-Base interactions energy: -113.547 where: short stacking energy: -42.524 Base-Backbone interact. energy: -0.449 local terms energy: -64.565933 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -120.573930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.573930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.573930 (E_RNA) where: Base-Base interactions energy: -61.122 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.222 local terms energy: -59.229299 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -9.488 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -104.107915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.107915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.107915 (E_RNA) where: Base-Base interactions energy: -50.348 where: short stacking energy: -30.391 Base-Backbone interact. energy: -0.386 local terms energy: -53.373684 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -104.771875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.771875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.771875 (E_RNA) where: Base-Base interactions energy: -41.218 where: short stacking energy: -41.218 Base-Backbone interact. energy: -0.096 local terms energy: -63.457837 where: bonds (distance) C4'-P energy: -8.496 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -83.313871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.313871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.313871 (E_RNA) where: Base-Base interactions energy: -31.317 where: short stacking energy: -23.182 Base-Backbone interact. energy: -0.282 local terms energy: -51.714487 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -82.149738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.149738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.149738 (E_RNA) where: Base-Base interactions energy: -23.540 where: short stacking energy: -18.849 Base-Backbone interact. energy: -0.044 local terms energy: -58.565233 where: bonds (distance) C4'-P energy: -7.316 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -253.810246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.810246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.810246 (E_RNA) where: Base-Base interactions energy: -171.226 where: short stacking energy: -59.070 Base-Backbone interact. energy: 0.919 local terms energy: -83.502826 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -14.197 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -250.961341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.961341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.961341 (E_RNA) where: Base-Base interactions energy: -160.642 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.030 local terms energy: -90.289526 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -26.900 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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -202.590897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.590897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.590897 (E_RNA) where: Base-Base interactions energy: -135.395 where: short stacking energy: -46.685 Base-Backbone interact. energy: 0.142 local terms energy: -67.337580 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -181.882331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.882331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.882331 (E_RNA) where: Base-Base interactions energy: -100.320 where: short stacking energy: -62.582 Base-Backbone interact. energy: 0.068 local terms energy: -81.630198 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -189.189228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.189228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.189228 (E_RNA) where: Base-Base interactions energy: -119.259 where: short stacking energy: -55.493 Base-Backbone interact. energy: -0.023 local terms energy: -69.906655 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -16.773 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: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -106.918872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.918872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.918872 (E_RNA) where: Base-Base interactions energy: -42.461 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.116 local terms energy: -64.341333 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: -11.300 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: 277 Temperature: 1.200000 Total energy: -91.920881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.920881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.920881 (E_RNA) where: Base-Base interactions energy: -36.447 where: short stacking energy: -26.458 Base-Backbone interact. energy: -0.307 local terms energy: -55.166165 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -7.838 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -92.198905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.198905 (E_RNA) where: Base-Base interactions energy: -29.704 where: short stacking energy: -24.449 Base-Backbone interact. energy: -0.530 local terms energy: -61.964773 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -82.672310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.672310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.672310 (E_RNA) where: Base-Base interactions energy: -23.622 where: short stacking energy: -22.953 Base-Backbone interact. energy: -0.242 local terms energy: -58.807578 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: 0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -78.535997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.535997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.535997 (E_RNA) where: Base-Base interactions energy: -34.056 where: short stacking energy: -23.787 Base-Backbone interact. energy: 2.487 local terms energy: -46.966771 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: 0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -253.241900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.241900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.241900 (E_RNA) where: Base-Base interactions energy: -170.528 where: short stacking energy: -71.084 Base-Backbone interact. energy: 1.763 local terms energy: -84.477163 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -258.468872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.468872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.468872 (E_RNA) where: Base-Base interactions energy: -167.734 where: short stacking energy: -72.456 Base-Backbone interact. energy: -0.016 local terms energy: -90.718274 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -199.608573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.608573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.608573 (E_RNA) where: Base-Base interactions energy: -122.609 where: short stacking energy: -47.047 Base-Backbone interact. energy: -0.665 local terms energy: -76.333990 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -170.907862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.907862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.907862 (E_RNA) where: Base-Base interactions energy: -105.306 where: short stacking energy: -36.486 Base-Backbone interact. energy: -0.980 local terms energy: -64.621589 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -181.529441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.529441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.529441 (E_RNA) where: Base-Base interactions energy: -107.164 where: short stacking energy: -49.792 Base-Backbone interact. energy: -0.300 local terms energy: -74.065238 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -16.068 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: 278 Temperature: 1.150000 Total energy: -98.472965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.472965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.472965 (E_RNA) where: Base-Base interactions energy: -30.063 where: short stacking energy: -28.572 Base-Backbone interact. energy: 0.335 local terms energy: -68.745394 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -90.957846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.957846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.957846 (E_RNA) where: Base-Base interactions energy: -31.810 where: short stacking energy: -31.578 Base-Backbone interact. energy: -0.429 local terms energy: -58.718914 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -2.589 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -106.012509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.012509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.012509 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -43.575 Base-Backbone interact. energy: 0.250 local terms energy: -57.367818 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -84.912463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.912463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.912463 (E_RNA) where: Base-Base interactions energy: -23.382 where: short stacking energy: -19.965 Base-Backbone interact. energy: 0.298 local terms energy: -61.828414 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -90.464341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.464341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.464341 (E_RNA) where: Base-Base interactions energy: -34.123 where: short stacking energy: -24.448 Base-Backbone interact. energy: -0.292 local terms energy: -56.049795 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -248.137416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.137416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.137416 (E_RNA) where: Base-Base interactions energy: -169.651 where: short stacking energy: -64.942 Base-Backbone interact. energy: 1.340 local terms energy: -79.826681 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -11.760 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -255.092728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.092728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.092728 (E_RNA) where: Base-Base interactions energy: -164.846 where: short stacking energy: -79.890 Base-Backbone interact. energy: -0.003 local terms energy: -90.243343 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -184.338844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.338844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.338844 (E_RNA) where: Base-Base interactions energy: -108.462 where: short stacking energy: -35.117 Base-Backbone interact. energy: -0.205 local terms energy: -75.671653 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -171.363768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.363768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.363768 (E_RNA) where: Base-Base interactions energy: -105.013 where: short stacking energy: -39.839 Base-Backbone interact. energy: -0.123 local terms energy: -66.227993 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -152.116532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.116532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.116532 (E_RNA) where: Base-Base interactions energy: -88.429 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.301 local terms energy: -63.386146 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -6.757 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: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -109.023630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.023630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.023630 (E_RNA) where: Base-Base interactions energy: -46.297 where: short stacking energy: -37.480 Base-Backbone interact. energy: -0.895 local terms energy: -61.831462 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -9.571 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -101.289117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.289117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.289117 (E_RNA) where: Base-Base interactions energy: -38.816 where: short stacking energy: -38.529 Base-Backbone interact. energy: -0.548 local terms energy: -61.925860 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -105.702258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.702258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.702258 (E_RNA) where: Base-Base interactions energy: -47.572 where: short stacking energy: -29.209 Base-Backbone interact. energy: -0.440 local terms energy: -57.689909 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -95.485226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.485226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.485226 (E_RNA) where: Base-Base interactions energy: -35.228 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.065 local terms energy: -60.192188 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -101.926076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.926076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.926076 (E_RNA) where: Base-Base interactions energy: -43.642 where: short stacking energy: -15.314 Base-Backbone interact. energy: -0.194 local terms energy: -58.089326 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -0.364 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -253.707012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.707012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.707012 (E_RNA) where: Base-Base interactions energy: -159.407 where: short stacking energy: -74.704 Base-Backbone interact. energy: -0.005 local terms energy: -94.294474 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -232.389250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.389250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.389250 (E_RNA) where: Base-Base interactions energy: -152.475 where: short stacking energy: -61.432 Base-Backbone interact. energy: 0.248 local terms energy: -80.162407 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -189.191012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.191012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.191012 (E_RNA) where: Base-Base interactions energy: -123.510 where: short stacking energy: -48.179 Base-Backbone interact. energy: -0.103 local terms energy: -65.577940 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -10.572 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -186.170113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.170113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.170113 (E_RNA) where: Base-Base interactions energy: -115.106 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.258 local terms energy: -70.806787 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -6.010 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -128.284998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.284998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.284998 (E_RNA) where: Base-Base interactions energy: -59.693 where: short stacking energy: -47.425 Base-Backbone interact. energy: 0.301 local terms energy: -68.892162 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -10.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -128.989667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.989667 (E_RNA) where: Base-Base interactions energy: -64.872 where: short stacking energy: -33.888 Base-Backbone interact. energy: -0.745 local terms energy: -63.372755 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -90.994709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.994709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.994709 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -29.063 Base-Backbone interact. energy: -0.032 local terms energy: -53.655600 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: 1.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -106.962526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.962526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.962526 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -27.663 Base-Backbone interact. energy: -0.084 local terms energy: -61.492212 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -79.876300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.876300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.876300 (E_RNA) where: Base-Base interactions energy: -31.074 where: short stacking energy: -20.793 Base-Backbone interact. energy: -0.450 local terms energy: -48.351866 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -82.557479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.557479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.557479 (E_RNA) where: Base-Base interactions energy: -27.550 where: short stacking energy: -26.962 Base-Backbone interact. energy: -0.194 local terms energy: -54.812777 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -253.915318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.915318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.915318 (E_RNA) where: Base-Base interactions energy: -166.841 where: short stacking energy: -67.219 Base-Backbone interact. energy: -0.064 local terms energy: -87.009936 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -22.293 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -233.167431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.167431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.167431 (E_RNA) where: Base-Base interactions energy: -148.216 where: short stacking energy: -64.127 Base-Backbone interact. energy: 1.103 local terms energy: -86.054531 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -215.807235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.807235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.807235 (E_RNA) where: Base-Base interactions energy: -140.886 where: short stacking energy: -59.789 Base-Backbone interact. energy: -0.341 local terms energy: -74.579496 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -196.940058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.940058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.940058 (E_RNA) where: Base-Base interactions energy: -119.787 where: short stacking energy: -56.222 Base-Backbone interact. energy: -1.527 local terms energy: -75.625888 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -17.727 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: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -96.997276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.997276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.997276 (E_RNA) where: Base-Base interactions energy: -39.401 where: short stacking energy: -33.664 Base-Backbone interact. energy: -0.161 local terms energy: -57.435337 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -148.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.968553 (E_RNA) where: Base-Base interactions energy: -79.987 where: short stacking energy: -40.432 Base-Backbone interact. energy: 0.157 local terms energy: -69.138368 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -100.416199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.416199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.416199 (E_RNA) where: Base-Base interactions energy: -48.989 where: short stacking energy: -38.669 Base-Backbone interact. energy: -0.329 local terms energy: -51.098301 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -3.640 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -86.528098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.528098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.528098 (E_RNA) where: Base-Base interactions energy: -31.485 where: short stacking energy: -27.064 Base-Backbone interact. energy: -0.522 local terms energy: -54.521203 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -94.531492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.531492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.531492 (E_RNA) where: Base-Base interactions energy: -35.425 where: short stacking energy: -27.571 Base-Backbone interact. energy: -0.500 local terms energy: -58.606274 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -73.978112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.978112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.978112 (E_RNA) where: Base-Base interactions energy: -28.400 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.314 local terms energy: -45.264851 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -3.028 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -266.794698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.794698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.794698 (E_RNA) where: Base-Base interactions energy: -174.317 where: short stacking energy: -78.711 Base-Backbone interact. energy: -0.001 local terms energy: -92.477144 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -235.745612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.745612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.745612 (E_RNA) where: Base-Base interactions energy: -157.100 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.388 local terms energy: -78.256759 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -21.212 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -205.888155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.888155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.888155 (E_RNA) where: Base-Base interactions energy: -132.734 where: short stacking energy: -39.291 Base-Backbone interact. energy: 1.637 local terms energy: -74.790889 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -6.836 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: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -205.588267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.588267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.588267 (E_RNA) where: Base-Base interactions energy: -132.403 where: short stacking energy: -60.059 Base-Backbone interact. energy: -1.492 local terms energy: -71.693349 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -16.990 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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -113.900393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.900393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.900393 (E_RNA) where: Base-Base interactions energy: -46.375 where: short stacking energy: -46.375 Base-Backbone interact. energy: -0.178 local terms energy: -67.347150 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -6.600 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -101.241475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.241475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.241475 (E_RNA) where: Base-Base interactions energy: -36.839 where: short stacking energy: -26.308 Base-Backbone interact. energy: -0.227 local terms energy: -64.176133 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.675 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: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -100.806990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.806990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.806990 (E_RNA) where: Base-Base interactions energy: -41.987 where: short stacking energy: -34.319 Base-Backbone interact. energy: -0.139 local terms energy: -58.680527 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -8.561 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -89.525869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.525869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.525869 (E_RNA) where: Base-Base interactions energy: -36.600 where: short stacking energy: -23.360 Base-Backbone interact. energy: 0.815 local terms energy: -53.740732 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -91.417411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.417411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.417411 (E_RNA) where: Base-Base interactions energy: -22.962 where: short stacking energy: -19.116 Base-Backbone interact. energy: -0.101 local terms energy: -68.354123 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -5.282 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -81.331247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.331247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.331247 (E_RNA) where: Base-Base interactions energy: -25.048 where: short stacking energy: -24.424 Base-Backbone interact. energy: -0.340 local terms energy: -55.942798 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -4.123 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -259.052581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.052581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.052581 (E_RNA) where: Base-Base interactions energy: -167.740 where: short stacking energy: -79.947 Base-Backbone interact. energy: -0.002 local terms energy: -91.310446 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -230.682881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.682881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.682881 (E_RNA) where: Base-Base interactions energy: -148.431 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.377 local terms energy: -81.875245 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -213.621778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.621778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.621778 (E_RNA) where: Base-Base interactions energy: -140.993 where: short stacking energy: -54.873 Base-Backbone interact. energy: -0.853 local terms energy: -71.776115 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -12.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -209.646767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.646767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.646767 (E_RNA) where: Base-Base interactions energy: -134.452 where: short stacking energy: -51.478 Base-Backbone interact. energy: -0.374 local terms energy: -74.820440 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -17.535 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -101.242140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.242140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.242140 (E_RNA) where: Base-Base interactions energy: -33.224 where: short stacking energy: -32.958 Base-Backbone interact. energy: -0.112 local terms energy: -67.906807 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -103.629510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.629510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.629510 (E_RNA) where: Base-Base interactions energy: -39.927 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.275 local terms energy: -63.428201 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -94.351188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.351188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.351188 (E_RNA) where: Base-Base interactions energy: -36.642 where: short stacking energy: -36.642 Base-Backbone interact. energy: -0.126 local terms energy: -57.583335 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -9.344 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -100.490967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.490967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.490967 (E_RNA) where: Base-Base interactions energy: -30.366 where: short stacking energy: -29.721 Base-Backbone interact. energy: -0.388 local terms energy: -69.736977 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -3.582 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -93.513036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.513036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.513036 (E_RNA) where: Base-Base interactions energy: -33.880 where: short stacking energy: -26.730 Base-Backbone interact. energy: -0.118 local terms energy: -59.514452 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -3.356 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: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -83.551792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.551792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.551792 (E_RNA) where: Base-Base interactions energy: -37.124 where: short stacking energy: -21.175 Base-Backbone interact. energy: -0.665 local terms energy: -45.762283 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: 2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -262.741233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.741233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.741233 (E_RNA) where: Base-Base interactions energy: -167.436 where: short stacking energy: -77.168 Base-Backbone interact. energy: 0.218 local terms energy: -95.522724 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -25.026 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -231.493830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.493830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.493830 (E_RNA) where: Base-Base interactions energy: -152.309 where: short stacking energy: -67.552 Base-Backbone interact. energy: 2.392 local terms energy: -81.577196 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.328 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: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -231.105997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.105997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.105997 (E_RNA) where: Base-Base interactions energy: -152.586 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.002 local terms energy: -78.518145 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -197.503072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.503072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.503072 (E_RNA) where: Base-Base interactions energy: -118.361 where: short stacking energy: -49.781 Base-Backbone interact. energy: -0.167 local terms energy: -78.975322 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -15.077 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -110.908611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.908611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.908611 (E_RNA) where: Base-Base interactions energy: -41.068 where: short stacking energy: -37.095 Base-Backbone interact. energy: -0.118 local terms energy: -69.723041 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -121.185949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.185949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.185949 (E_RNA) where: Base-Base interactions energy: -62.619 where: short stacking energy: -39.177 Base-Backbone interact. energy: -0.360 local terms energy: -58.207157 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -114.318472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.318472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.318472 (E_RNA) where: Base-Base interactions energy: -55.584 where: short stacking energy: -39.401 Base-Backbone interact. energy: -0.133 local terms energy: -58.602445 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -91.984325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.984325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.984325 (E_RNA) where: Base-Base interactions energy: -35.776 where: short stacking energy: -32.709 Base-Backbone interact. energy: 0.472 local terms energy: -56.680484 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -9.056 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: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -83.402760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.402760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.402760 (E_RNA) where: Base-Base interactions energy: -27.808 where: short stacking energy: -12.053 Base-Backbone interact. energy: -0.297 local terms energy: -55.298301 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: 5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -79.855215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.855215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.855215 (E_RNA) where: Base-Base interactions energy: -28.345 where: short stacking energy: -28.745 Base-Backbone interact. energy: -0.179 local terms energy: -51.330637 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -268.556513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.556513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.556513 (E_RNA) where: Base-Base interactions energy: -167.689 where: short stacking energy: -79.336 Base-Backbone interact. energy: -0.002 local terms energy: -100.865609 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -239.079353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.079353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.079353 (E_RNA) where: Base-Base interactions energy: -156.248 where: short stacking energy: -72.790 Base-Backbone interact. energy: -0.619 local terms energy: -82.212193 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -221.816370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.816370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.816370 (E_RNA) where: Base-Base interactions energy: -134.033 where: short stacking energy: -55.128 Base-Backbone interact. energy: 0.964 local terms energy: -88.747639 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -196.783308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.783308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.783308 (E_RNA) where: Base-Base interactions energy: -119.893 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.069 local terms energy: -76.821308 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -16.447 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: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -118.094760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.094760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.094760 (E_RNA) where: Base-Base interactions energy: -59.425 where: short stacking energy: -34.636 Base-Backbone interact. energy: -0.435 local terms energy: -58.235145 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -98.947445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.947445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.947445 (E_RNA) where: Base-Base interactions energy: -48.712 where: short stacking energy: -43.126 Base-Backbone interact. energy: -0.119 local terms energy: -50.115950 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -93.339728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.339728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.339728 (E_RNA) where: Base-Base interactions energy: -32.222 where: short stacking energy: -25.252 Base-Backbone interact. energy: -0.425 local terms energy: -60.693191 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -89.327885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.327885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.327885 (E_RNA) where: Base-Base interactions energy: -16.869 where: short stacking energy: -16.869 Base-Backbone interact. energy: -0.038 local terms energy: -72.420299 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -106.828194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.828194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.828194 (E_RNA) where: Base-Base interactions energy: -50.656 where: short stacking energy: -31.272 Base-Backbone interact. energy: 1.198 local terms energy: -57.370024 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -79.916403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.916403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.916403 (E_RNA) where: Base-Base interactions energy: -24.115 where: short stacking energy: -19.530 Base-Backbone interact. energy: -0.608 local terms energy: -55.192969 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: 5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -259.604177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.604177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.604177 (E_RNA) where: Base-Base interactions energy: -165.691 where: short stacking energy: -74.526 Base-Backbone interact. energy: -0.058 local terms energy: -93.854477 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -24.973 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -219.028906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.028906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.028906 (E_RNA) where: Base-Base interactions energy: -138.278 where: short stacking energy: -61.926 Base-Backbone interact. energy: -0.085 local terms energy: -80.665676 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -221.804411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.804411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.804411 (E_RNA) where: Base-Base interactions energy: -142.365 where: short stacking energy: -73.200 Base-Backbone interact. energy: -0.002 local terms energy: -79.438040 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -182.353409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.353409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.353409 (E_RNA) where: Base-Base interactions energy: -105.899 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.347 local terms energy: -76.108209 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -102.489169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.489169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.489169 (E_RNA) where: Base-Base interactions energy: -45.171 where: short stacking energy: -24.605 Base-Backbone interact. energy: -0.140 local terms energy: -57.178288 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: 0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -152.577314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.577314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.577314 (E_RNA) where: Base-Base interactions energy: -89.221 where: short stacking energy: -39.146 Base-Backbone interact. energy: -0.218 local terms energy: -63.138714 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -96.838683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.838683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.838683 (E_RNA) where: Base-Base interactions energy: -40.903 where: short stacking energy: -34.119 Base-Backbone interact. energy: 0.336 local terms energy: -56.271317 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -4.157 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -92.385260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.385260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.385260 (E_RNA) where: Base-Base interactions energy: -44.699 where: short stacking energy: -19.978 Base-Backbone interact. energy: -0.861 local terms energy: -46.825226 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: 3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -78.853328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.853328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.853328 (E_RNA) where: Base-Base interactions energy: -20.333 where: short stacking energy: -18.153 Base-Backbone interact. energy: -0.469 local terms energy: -58.051395 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: 3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -91.994107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.994107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.994107 (E_RNA) where: Base-Base interactions energy: -38.881 where: short stacking energy: -33.711 Base-Backbone interact. energy: 2.345 local terms energy: -55.458795 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -266.946569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.946569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.946569 (E_RNA) where: Base-Base interactions energy: -178.668 where: short stacking energy: -84.077 Base-Backbone interact. energy: -0.127 local terms energy: -88.151808 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -221.958911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.958911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.958911 (E_RNA) where: Base-Base interactions energy: -135.156 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.095 local terms energy: -86.708059 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -230.714395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.714395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.714395 (E_RNA) where: Base-Base interactions energy: -152.210 where: short stacking energy: -64.971 Base-Backbone interact. energy: -0.132 local terms energy: -78.372888 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -188.233390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.233390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.233390 (E_RNA) where: Base-Base interactions energy: -120.017 where: short stacking energy: -54.544 Base-Backbone interact. energy: -0.041 local terms energy: -68.175553 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -105.626333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.626333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.626333 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -39.811 Base-Backbone interact. energy: 2.344 local terms energy: -67.379978 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -166.234973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.234973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.234973 (E_RNA) where: Base-Base interactions energy: -96.555 where: short stacking energy: -39.484 Base-Backbone interact. energy: -0.381 local terms energy: -69.298908 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -12.529 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -103.270665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.270665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.270665 (E_RNA) where: Base-Base interactions energy: -45.642 where: short stacking energy: -40.781 Base-Backbone interact. energy: 3.899 local terms energy: -61.526947 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -5.266 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: 287 Temperature: 1.250000 Total energy: -99.252388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.252388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252388 (E_RNA) where: Base-Base interactions energy: -55.229 where: short stacking energy: -34.853 Base-Backbone interact. energy: 1.270 local terms energy: -45.294267 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -82.904800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.904800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.904800 (E_RNA) where: Base-Base interactions energy: -23.313 where: short stacking energy: -21.884 Base-Backbone interact. energy: 2.126 local terms energy: -61.717069 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -85.776177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.776177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.776177 (E_RNA) where: Base-Base interactions energy: -25.831 where: short stacking energy: -21.752 Base-Backbone interact. energy: -0.171 local terms energy: -59.774072 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -1.579 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -265.908768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.908768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.908768 (E_RNA) where: Base-Base interactions energy: -172.326 where: short stacking energy: -79.458 Base-Backbone interact. energy: -0.027 local terms energy: -93.555404 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -231.812361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.812361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.812361 (E_RNA) where: Base-Base interactions energy: -140.629 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.076 local terms energy: -91.107297 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -239.123095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.123095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.123095 (E_RNA) where: Base-Base interactions energy: -157.800 where: short stacking energy: -72.574 Base-Backbone interact. energy: -0.173 local terms energy: -81.149874 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -197.392227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.392227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.392227 (E_RNA) where: Base-Base interactions energy: -130.367 where: short stacking energy: -51.417 Base-Backbone interact. energy: -0.443 local terms energy: -66.581907 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -2.392 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -150.914121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.914121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.914121 (E_RNA) where: Base-Base interactions energy: -78.390 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.124 local terms energy: -72.399389 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -116.288473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.288473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.288473 (E_RNA) where: Base-Base interactions energy: -38.897 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.104 local terms energy: -77.288110 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -11.971 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: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -110.704772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.704772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.704772 (E_RNA) where: Base-Base interactions energy: -44.489 where: short stacking energy: -27.185 Base-Backbone interact. energy: -0.023 local terms energy: -66.192710 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -93.666287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.666287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.666287 (E_RNA) where: Base-Base interactions energy: -31.786 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.027 local terms energy: -61.852979 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -93.233549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.233549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.233549 (E_RNA) where: Base-Base interactions energy: -38.569 where: short stacking energy: -33.125 Base-Backbone interact. energy: -0.100 local terms energy: -54.564104 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -82.828145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.828145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.828145 (E_RNA) where: Base-Base interactions energy: -24.359 where: short stacking energy: -24.359 Base-Backbone interact. energy: -0.072 local terms energy: -58.396960 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -7.290 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -263.198755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.198755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.198755 (E_RNA) where: Base-Base interactions energy: -169.849 where: short stacking energy: -86.634 Base-Backbone interact. energy: -0.052 local terms energy: -93.297516 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -231.214838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.214838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.214838 (E_RNA) where: Base-Base interactions energy: -142.124 where: short stacking energy: -60.909 Base-Backbone interact. energy: 0.908 local terms energy: -89.998737 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -222.904458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.904458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.904458 (E_RNA) where: Base-Base interactions energy: -143.611 where: short stacking energy: -73.144 Base-Backbone interact. energy: 1.738 local terms energy: -81.031912 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -187.573230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.573230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.573230 (E_RNA) where: Base-Base interactions energy: -112.575 where: short stacking energy: -54.182 Base-Backbone interact. energy: 2.660 local terms energy: -77.658955 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -189.744420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.744420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.744420 (E_RNA) where: Base-Base interactions energy: -121.926 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.109 local terms energy: -67.709657 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -98.273875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.273875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.273875 (E_RNA) where: Base-Base interactions energy: -39.568 where: short stacking energy: -36.742 Base-Backbone interact. energy: 0.931 local terms energy: -59.637621 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -90.313736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.313736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.313736 (E_RNA) where: Base-Base interactions energy: -36.533 where: short stacking energy: -23.450 Base-Backbone interact. energy: -1.004 local terms energy: -52.776444 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: 4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -101.920577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.920577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.920577 (E_RNA) where: Base-Base interactions energy: -36.681 where: short stacking energy: -34.063 Base-Backbone interact. energy: -0.046 local terms energy: -65.193278 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -4.456 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: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -95.083594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.083594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.083594 (E_RNA) where: Base-Base interactions energy: -39.413 where: short stacking energy: -32.751 Base-Backbone interact. energy: -0.019 local terms energy: -55.652240 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -78.576804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.576804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.576804 (E_RNA) where: Base-Base interactions energy: -23.257 where: short stacking energy: -23.458 Base-Backbone interact. energy: -0.186 local terms energy: -55.133942 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -10.584 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -263.445513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.445513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.445513 (E_RNA) where: Base-Base interactions energy: -168.636 where: short stacking energy: -71.690 Base-Backbone interact. energy: -0.756 local terms energy: -94.053643 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -233.213924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.213924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.213924 (E_RNA) where: Base-Base interactions energy: -153.261 where: short stacking energy: -63.483 Base-Backbone interact. energy: -0.348 local terms energy: -79.604834 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -21.218 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -216.127091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.127091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.127091 (E_RNA) where: Base-Base interactions energy: -130.923 where: short stacking energy: -58.975 Base-Backbone interact. energy: -0.934 local terms energy: -84.269689 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -17.167 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: 290 Temperature: 1.050000 Total energy: -199.805731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.805731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.805731 (E_RNA) where: Base-Base interactions energy: -126.073 where: short stacking energy: -63.782 Base-Backbone interact. energy: 0.122 local terms energy: -73.854067 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -3.487 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -199.307821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.307821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.307821 (E_RNA) where: Base-Base interactions energy: -126.404 where: short stacking energy: -51.904 Base-Backbone interact. energy: -0.136 local terms energy: -72.767669 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -96.732308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.732308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.732308 (E_RNA) where: Base-Base interactions energy: -34.798 where: short stacking energy: -34.798 Base-Backbone interact. energy: -0.067 local terms energy: -61.866799 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -9.784 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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -98.562239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.562239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.562239 (E_RNA) where: Base-Base interactions energy: -48.769 where: short stacking energy: -22.335 Base-Backbone interact. energy: -0.801 local terms energy: -48.992287 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -88.406766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.406766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.406766 (E_RNA) where: Base-Base interactions energy: -32.459 where: short stacking energy: -28.614 Base-Backbone interact. energy: 0.024 local terms energy: -55.971487 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -92.749986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.749986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.749986 (E_RNA) where: Base-Base interactions energy: -31.874 where: short stacking energy: -31.874 Base-Backbone interact. energy: -0.102 local terms energy: -60.773620 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -3.198 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: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -86.514465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.514465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.514465 (E_RNA) where: Base-Base interactions energy: -33.645 where: short stacking energy: -31.405 Base-Backbone interact. energy: -0.133 local terms energy: -52.736547 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: 0.771 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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -261.005843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.005843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.005843 (E_RNA) where: Base-Base interactions energy: -171.164 where: short stacking energy: -76.156 Base-Backbone interact. energy: -0.004 local terms energy: -89.838514 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -24.898 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -228.763432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.763432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.763432 (E_RNA) where: Base-Base interactions energy: -141.026 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.056 local terms energy: -87.681847 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -210.170020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.170020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.170020 (E_RNA) where: Base-Base interactions energy: -132.829 where: short stacking energy: -72.821 Base-Backbone interact. energy: 2.426 local terms energy: -79.767142 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -197.902981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.902981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.902981 (E_RNA) where: Base-Base interactions energy: -123.139 where: short stacking energy: -55.192 Base-Backbone interact. energy: -1.103 local terms energy: -73.661377 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -184.639591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.639591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.639591 (E_RNA) where: Base-Base interactions energy: -105.107 where: short stacking energy: -55.053 Base-Backbone interact. energy: -0.027 local terms energy: -79.505192 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -19.485 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: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -107.984936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.984936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.984936 (E_RNA) where: Base-Base interactions energy: -40.423 where: short stacking energy: -37.902 Base-Backbone interact. energy: -0.036 local terms energy: -67.526024 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -94.838165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.838165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.838165 (E_RNA) where: Base-Base interactions energy: -35.146 where: short stacking energy: -33.870 Base-Backbone interact. energy: -0.048 local terms energy: -59.643801 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -93.430852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.430852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.430852 (E_RNA) where: Base-Base interactions energy: -34.932 where: short stacking energy: -34.932 Base-Backbone interact. energy: -0.114 local terms energy: -58.385282 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -3.895 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: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -84.647838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.647838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.647838 (E_RNA) where: Base-Base interactions energy: -25.566 where: short stacking energy: -23.615 Base-Backbone interact. energy: 0.097 local terms energy: -59.179357 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -85.143685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.143685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.143685 (E_RNA) where: Base-Base interactions energy: -25.556 where: short stacking energy: -24.292 Base-Backbone interact. energy: -0.350 local terms energy: -59.237562 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -3.518 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: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -253.480921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.480921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.480921 (E_RNA) where: Base-Base interactions energy: -163.038 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.109 local terms energy: -90.333301 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -224.000096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.000096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.000096 (E_RNA) where: Base-Base interactions energy: -135.388 where: short stacking energy: -71.301 Base-Backbone interact. energy: -0.169 local terms energy: -88.443008 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -201.739699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.739699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.739699 (E_RNA) where: Base-Base interactions energy: -126.736 where: short stacking energy: -56.967 Base-Backbone interact. energy: -0.104 local terms energy: -74.899907 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -216.553022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.553022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.553022 (E_RNA) where: Base-Base interactions energy: -148.274 where: short stacking energy: -46.801 Base-Backbone interact. energy: -0.491 local terms energy: -67.787466 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -106.235768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.235768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.235768 (E_RNA) where: Base-Base interactions energy: -50.613 where: short stacking energy: -38.081 Base-Backbone interact. energy: -0.106 local terms energy: -55.516596 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -7.774 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -126.883886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.883886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.883886 (E_RNA) where: Base-Base interactions energy: -69.618 where: short stacking energy: -40.305 Base-Backbone interact. energy: 0.403 local terms energy: -57.669349 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -91.239562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.239562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.239562 (E_RNA) where: Base-Base interactions energy: -39.610 where: short stacking energy: -36.597 Base-Backbone interact. energy: 1.471 local terms energy: -53.101042 where: bonds (distance) C4'-P energy: -8.860 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -89.847470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.847470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.847470 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -29.442 Base-Backbone interact. energy: -0.186 local terms energy: -58.160603 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -91.302880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.302880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.302880 (E_RNA) where: Base-Base interactions energy: -35.713 where: short stacking energy: -23.953 Base-Backbone interact. energy: -1.166 local terms energy: -54.423658 where: bonds (distance) C4'-P energy: -11.075 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -6.391 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: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -80.998621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.998621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.998621 (E_RNA) where: Base-Base interactions energy: -22.945 where: short stacking energy: -22.945 Base-Backbone interact. energy: 0.606 local terms energy: -58.658900 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -11.007 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -253.127527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.127527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.127527 (E_RNA) where: Base-Base interactions energy: -165.830 where: short stacking energy: -73.588 Base-Backbone interact. energy: -0.022 local terms energy: -87.275296 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -25.183 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -230.466280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.466280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.466280 (E_RNA) where: Base-Base interactions energy: -135.740 where: short stacking energy: -68.945 Base-Backbone interact. energy: -0.013 local terms energy: -94.713162 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -27.256 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -200.887462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.887462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.887462 (E_RNA) where: Base-Base interactions energy: -118.233 where: short stacking energy: -63.552 Base-Backbone interact. energy: -0.862 local terms energy: -81.792613 where: bonds (distance) C4'-P energy: -10.615 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -219.440422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.440422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.440422 (E_RNA) where: Base-Base interactions energy: -137.119 where: short stacking energy: -57.336 Base-Backbone interact. energy: -0.159 local terms energy: -82.161905 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -18.836 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -118.555116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.555116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.555116 (E_RNA) where: Base-Base interactions energy: -55.060 where: short stacking energy: -45.458 Base-Backbone interact. energy: -0.110 local terms energy: -63.386081 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -7.396 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -103.303526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.303526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.303526 (E_RNA) where: Base-Base interactions energy: -42.267 where: short stacking energy: -33.430 Base-Backbone interact. energy: -0.217 local terms energy: -60.819324 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -1.314 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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -98.674691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.674691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.674691 (E_RNA) where: Base-Base interactions energy: -34.579 where: short stacking energy: -34.579 Base-Backbone interact. energy: 1.055 local terms energy: -65.150101 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -92.018381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.018381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.018381 (E_RNA) where: Base-Base interactions energy: -32.223 where: short stacking energy: -32.002 Base-Backbone interact. energy: -0.202 local terms energy: -59.594121 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -1.069 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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -90.376875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.376875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.376875 (E_RNA) where: Base-Base interactions energy: -34.285 where: short stacking energy: -33.437 Base-Backbone interact. energy: -0.052 local terms energy: -56.039942 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -3.319 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: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -78.744105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.744105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.744105 (E_RNA) where: Base-Base interactions energy: -24.325 where: short stacking energy: -20.911 Base-Backbone interact. energy: -0.143 local terms energy: -54.276330 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -261.394541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.394541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.394541 (E_RNA) where: Base-Base interactions energy: -169.565 where: short stacking energy: -72.639 Base-Backbone interact. energy: -0.010 local terms energy: -91.819461 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -241.370547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.370547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.370547 (E_RNA) where: Base-Base interactions energy: -152.753 where: short stacking energy: -74.915 Base-Backbone interact. energy: -0.065 local terms energy: -88.552481 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -225.877886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.877886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.877886 (E_RNA) where: Base-Base interactions energy: -144.945 where: short stacking energy: -62.597 Base-Backbone interact. energy: -0.653 local terms energy: -80.279479 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -18.881 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: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -216.043411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.043411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.043411 (E_RNA) where: Base-Base interactions energy: -135.971 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.080 local terms energy: -79.992292 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -115.142568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.142568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.142568 (E_RNA) where: Base-Base interactions energy: -45.083 where: short stacking energy: -45.083 Base-Backbone interact. energy: -0.299 local terms energy: -69.760490 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -8.455 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -103.313378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.313378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.313378 (E_RNA) where: Base-Base interactions energy: -35.112 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.219 local terms energy: -67.983141 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -106.194158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.194158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.194158 (E_RNA) where: Base-Base interactions energy: -48.608 where: short stacking energy: -41.298 Base-Backbone interact. energy: -0.142 local terms energy: -57.443673 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -4.342 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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -87.881275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.881275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.881275 (E_RNA) where: Base-Base interactions energy: -36.164 where: short stacking energy: -29.104 Base-Backbone interact. energy: -0.821 local terms energy: -50.895914 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: 6.826 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -86.139602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.139602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.139602 (E_RNA) where: Base-Base interactions energy: -29.904 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.163 local terms energy: -56.072682 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -5.183 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: 294 Temperature: 1.350000 Total energy: -84.789591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.789591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.789591 (E_RNA) where: Base-Base interactions energy: -40.737 where: short stacking energy: -36.208 Base-Backbone interact. energy: 0.492 local terms energy: -44.543836 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -9.605 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -0.910 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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -258.897682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.897682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.897682 (E_RNA) where: Base-Base interactions energy: -166.228 where: short stacking energy: -74.663 Base-Backbone interact. energy: 0.105 local terms energy: -92.774989 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -231.304919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.304919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.304919 (E_RNA) where: Base-Base interactions energy: -147.770 where: short stacking energy: -58.113 Base-Backbone interact. energy: -1.136 local terms energy: -82.398314 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -224.642376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.642376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.642376 (E_RNA) where: Base-Base interactions energy: -149.309 where: short stacking energy: -60.366 Base-Backbone interact. energy: -0.140 local terms energy: -75.193126 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -220.463530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.463530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.463530 (E_RNA) where: Base-Base interactions energy: -130.169 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.414 local terms energy: -89.880540 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -14.853 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: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -118.601756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.601756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.601756 (E_RNA) where: Base-Base interactions energy: -41.213 where: short stacking energy: -37.724 Base-Backbone interact. energy: -0.068 local terms energy: -77.321375 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -111.197363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.197363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.197363 (E_RNA) where: Base-Base interactions energy: -40.169 where: short stacking energy: -31.275 Base-Backbone interact. energy: -0.036 local terms energy: -70.992903 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -104.425317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.425317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.425317 (E_RNA) where: Base-Base interactions energy: -36.846 where: short stacking energy: -36.846 Base-Backbone interact. energy: -0.269 local terms energy: -67.310678 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -6.114 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -85.369268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.369268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.369268 (E_RNA) where: Base-Base interactions energy: -31.350 where: short stacking energy: -27.683 Base-Backbone interact. energy: -0.092 local terms energy: -53.927783 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -3.591 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -92.508666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.508666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.508666 (E_RNA) where: Base-Base interactions energy: -39.092 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.048 local terms energy: -53.368656 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -79.476485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.476485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.476485 (E_RNA) where: Base-Base interactions energy: -24.427 where: short stacking energy: -21.438 Base-Backbone interact. energy: -0.474 local terms energy: -54.575241 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -3.659 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -257.081347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.081347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.081347 (E_RNA) where: Base-Base interactions energy: -165.426 where: short stacking energy: -77.473 Base-Backbone interact. energy: -0.033 local terms energy: -91.622133 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -234.555410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.555410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.555410 (E_RNA) where: Base-Base interactions energy: -153.302 where: short stacking energy: -65.163 Base-Backbone interact. energy: -0.071 local terms energy: -81.182923 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -18.923 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -200.377400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.377400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.377400 (E_RNA) where: Base-Base interactions energy: -127.801 where: short stacking energy: -58.601 Base-Backbone interact. energy: -0.213 local terms energy: -72.362777 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -17.559 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -194.448137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.448137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.448137 (E_RNA) where: Base-Base interactions energy: -125.212 where: short stacking energy: -58.492 Base-Backbone interact. energy: -0.132 local terms energy: -69.104708 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -127.618788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.618788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.618788 (E_RNA) where: Base-Base interactions energy: -60.770 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.084 local terms energy: -66.764872 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -110.022993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.022993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.022993 (E_RNA) where: Base-Base interactions energy: -51.826 where: short stacking energy: -42.100 Base-Backbone interact. energy: 0.534 local terms energy: -58.730805 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -1.929 tors. eta vs tors. theta energy: -6.312 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: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -90.515044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.515044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.515044 (E_RNA) where: Base-Base interactions energy: -47.530 where: short stacking energy: -31.544 Base-Backbone interact. energy: -0.764 local terms energy: -42.220912 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -3.782 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -88.630639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.630639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.630639 (E_RNA) where: Base-Base interactions energy: -39.938 where: short stacking energy: -33.827 Base-Backbone interact. energy: -0.161 local terms energy: -48.531283 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -88.573233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.573233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.573233 (E_RNA) where: Base-Base interactions energy: -28.077 where: short stacking energy: -20.386 Base-Backbone interact. energy: -0.371 local terms energy: -60.124673 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -78.618299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.618299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.618299 (E_RNA) where: Base-Base interactions energy: -26.144 where: short stacking energy: -26.144 Base-Backbone interact. energy: -1.051 local terms energy: -51.424134 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -259.541627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.541627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.541627 (E_RNA) where: Base-Base interactions energy: -171.864 where: short stacking energy: -81.936 Base-Backbone interact. energy: -0.001 local terms energy: -87.676100 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -25.502 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: 297 Temperature: 0.950000 Total energy: -232.744492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.744492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.744492 (E_RNA) where: Base-Base interactions energy: -148.101 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.274 local terms energy: -84.369672 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -195.393617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.393617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.393617 (E_RNA) where: Base-Base interactions energy: -119.775 where: short stacking energy: -50.551 Base-Backbone interact. energy: -0.311 local terms energy: -75.307661 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -194.160550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.160550 (E_RNA) where: Base-Base interactions energy: -111.646 where: short stacking energy: -50.434 Base-Backbone interact. energy: -0.202 local terms energy: -82.312532 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -139.874537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.874537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.874537 (E_RNA) where: Base-Base interactions energy: -77.540 where: short stacking energy: -38.441 Base-Backbone interact. energy: 0.028 local terms energy: -62.362642 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -4.125 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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -139.885617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.885617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.885617 (E_RNA) where: Base-Base interactions energy: -78.367 where: short stacking energy: -37.231 Base-Backbone interact. energy: -0.350 local terms energy: -61.168499 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -101.348639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.348639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.348639 (E_RNA) where: Base-Base interactions energy: -41.111 where: short stacking energy: -23.954 Base-Backbone interact. energy: -1.293 local terms energy: -58.944559 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -2.439 tors. eta vs tors. theta energy: -7.200 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: 297 Temperature: 1.250000 Total energy: -100.170882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.170882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.170882 (E_RNA) where: Base-Base interactions energy: -38.450 where: short stacking energy: -38.450 Base-Backbone interact. energy: -0.173 local terms energy: -61.547506 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -110.182877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.182877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.182877 (E_RNA) where: Base-Base interactions energy: -44.463 where: short stacking energy: -35.932 Base-Backbone interact. energy: 0.732 local terms energy: -66.451776 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -88.269858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.269858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.269858 (E_RNA) where: Base-Base interactions energy: -30.954 where: short stacking energy: -26.531 Base-Backbone interact. energy: -0.243 local terms energy: -57.072679 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -9.715 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -6.852 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -259.408737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.408737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.408737 (E_RNA) where: Base-Base interactions energy: -165.460 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.004 local terms energy: -93.944587 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -25.851 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -226.844713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.844713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.844713 (E_RNA) where: Base-Base interactions energy: -139.025 where: short stacking energy: -58.742 Base-Backbone interact. energy: 0.431 local terms energy: -88.250443 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -202.712762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.712762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.712762 (E_RNA) where: Base-Base interactions energy: -121.925 where: short stacking energy: -63.021 Base-Backbone interact. energy: -0.018 local terms energy: -80.769288 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -17.615 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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -180.257626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.257626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.257626 (E_RNA) where: Base-Base interactions energy: -106.325 where: short stacking energy: -61.327 Base-Backbone interact. energy: -0.787 local terms energy: -73.145881 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -160.987783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.987783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.987783 (E_RNA) where: Base-Base interactions energy: -93.266 where: short stacking energy: -51.092 Base-Backbone interact. energy: 0.819 local terms energy: -68.540336 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -9.936 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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -102.397383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.397383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.397383 (E_RNA) where: Base-Base interactions energy: -39.636 where: short stacking energy: -31.140 Base-Backbone interact. energy: 1.817 local terms energy: -64.578252 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -99.526880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.526880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.526880 (E_RNA) where: Base-Base interactions energy: -36.584 where: short stacking energy: -31.489 Base-Backbone interact. energy: -0.106 local terms energy: -62.836567 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -91.974213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.974213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.974213 (E_RNA) where: Base-Base interactions energy: -30.927 where: short stacking energy: -24.140 Base-Backbone interact. energy: -1.275 local terms energy: -59.771930 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -110.433956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.433956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.433956 (E_RNA) where: Base-Base interactions energy: -45.496 where: short stacking energy: -45.414 Base-Backbone interact. energy: 1.882 local terms energy: -66.819567 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -94.243571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.243571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.243571 (E_RNA) where: Base-Base interactions energy: -28.163 where: short stacking energy: -27.859 Base-Backbone interact. energy: -0.242 local terms energy: -65.839007 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -269.055326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.055326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.055326 (E_RNA) where: Base-Base interactions energy: -173.614 where: short stacking energy: -77.158 Base-Backbone interact. energy: -0.010 local terms energy: -95.431500 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -216.536116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.536116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.536116 (E_RNA) where: Base-Base interactions energy: -139.836 where: short stacking energy: -49.617 Base-Backbone interact. energy: -0.039 local terms energy: -76.660938 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -201.713118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.713118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.713118 (E_RNA) where: Base-Base interactions energy: -123.641 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.175 local terms energy: -77.896368 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -170.325116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.325116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.325116 (E_RNA) where: Base-Base interactions energy: -90.274 where: short stacking energy: -45.759 Base-Backbone interact. energy: -0.186 local terms energy: -79.865311 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -13.953 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: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -181.808072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.808072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.808072 (E_RNA) where: Base-Base interactions energy: -112.318 where: short stacking energy: -44.487 Base-Backbone interact. energy: -0.498 local terms energy: -68.992363 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -117.496677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.496677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.496677 (E_RNA) where: Base-Base interactions energy: -51.836 where: short stacking energy: -25.448 Base-Backbone interact. energy: 1.919 local terms energy: -67.579216 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: 0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -97.312074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.312074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.312074 (E_RNA) where: Base-Base interactions energy: -35.702 where: short stacking energy: -34.861 Base-Backbone interact. energy: 2.232 local terms energy: -63.841633 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -96.562571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.562571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.562571 (E_RNA) where: Base-Base interactions energy: -42.463 where: short stacking energy: -28.815 Base-Backbone interact. energy: -0.172 local terms energy: -53.927774 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: 0.490 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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -86.768141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.768141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.768141 (E_RNA) where: Base-Base interactions energy: -27.262 where: short stacking energy: -20.255 Base-Backbone interact. energy: -0.593 local terms energy: -58.912877 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -78.115127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.115127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.115127 (E_RNA) where: Base-Base interactions energy: -26.267 where: short stacking energy: -17.578 Base-Backbone interact. energy: 0.038 local terms energy: -51.885904 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -265.975038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.975038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.975038 (E_RNA) where: Base-Base interactions energy: -176.689 where: short stacking energy: -84.996 Base-Backbone interact. energy: -0.016 local terms energy: -89.269968 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -231.308641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.308641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.308641 (E_RNA) where: Base-Base interactions energy: -152.983 where: short stacking energy: -59.520 Base-Backbone interact. energy: -0.329 local terms energy: -77.996717 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -179.368201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.368201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.368201 (E_RNA) where: Base-Base interactions energy: -106.458 where: short stacking energy: -57.263 Base-Backbone interact. energy: -0.023 local terms energy: -72.887150 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -13.210 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -188.454475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.454475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.454475 (E_RNA) where: Base-Base interactions energy: -111.145 where: short stacking energy: -59.505 Base-Backbone interact. energy: -0.004 local terms energy: -77.305635 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -145.752241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.752241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.752241 (E_RNA) where: Base-Base interactions energy: -91.876 where: short stacking energy: -40.053 Base-Backbone interact. energy: -0.574 local terms energy: -53.301798 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -102.421656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.421656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.421656 (E_RNA) where: Base-Base interactions energy: -42.097 where: short stacking energy: -31.882 Base-Backbone interact. energy: -0.314 local terms energy: -60.010657 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: 2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -104.801070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.801070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.801070 (E_RNA) where: Base-Base interactions energy: -43.194 where: short stacking energy: -40.443 Base-Backbone interact. energy: -0.004 local terms energy: -61.602896 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -1.882 tors. eta vs tors. theta energy: -8.903 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: 300 Temperature: 1.250000 Total energy: -90.307245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.307245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.307245 (E_RNA) where: Base-Base interactions energy: -35.196 where: short stacking energy: -24.949 Base-Backbone interact. energy: -0.632 local terms energy: -54.479299 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: 0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -88.795170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.795170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.795170 (E_RNA) where: Base-Base interactions energy: -31.150 where: short stacking energy: -29.836 Base-Backbone interact. energy: -0.107 local terms energy: -57.538259 where: bonds (distance) C4'-P energy: -8.434 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -8.704 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -89.345343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.345343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.345343 (E_RNA) where: Base-Base interactions energy: -35.915 where: short stacking energy: -35.171 Base-Backbone interact. energy: 0.117 local terms energy: -53.547172 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -270.218662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.218662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.218662 (E_RNA) where: Base-Base interactions energy: -173.767 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.088 local terms energy: -96.363032 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -27.122 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -239.543263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.543263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.543263 (E_RNA) where: Base-Base interactions energy: -152.341 where: short stacking energy: -65.687 Base-Backbone interact. energy: -0.306 local terms energy: -86.896047 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -174.113822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.113822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.113822 (E_RNA) where: Base-Base interactions energy: -99.400 where: short stacking energy: -50.921 Base-Backbone interact. energy: -0.130 local terms energy: -74.584187 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -9.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -187.136055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.136055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.136055 (E_RNA) where: Base-Base interactions energy: -107.459 where: short stacking energy: -50.334 Base-Backbone interact. energy: -0.838 local terms energy: -78.839626 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -168.777712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.777712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.777712 (E_RNA) where: Base-Base interactions energy: -97.108 where: short stacking energy: -39.540 Base-Backbone interact. energy: -0.105 local terms energy: -71.565521 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -113.179360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.179360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.179360 (E_RNA) where: Base-Base interactions energy: -48.277 where: short stacking energy: -34.378 Base-Backbone interact. energy: -0.309 local terms energy: -64.593849 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -7.019 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: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -98.128956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.128956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.128956 (E_RNA) where: Base-Base interactions energy: -37.028 where: short stacking energy: -26.891 Base-Backbone interact. energy: -0.117 local terms energy: -60.983811 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -7.536 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -112.266351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.266351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.266351 (E_RNA) where: Base-Base interactions energy: -44.735 where: short stacking energy: -24.625 Base-Backbone interact. energy: -0.345 local terms energy: -67.186831 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -88.643984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.643984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.643984 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -28.630 Base-Backbone interact. energy: -0.062 local terms energy: -59.837686 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: 2.192 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -83.756791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.756791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.756791 (E_RNA) where: Base-Base interactions energy: -28.506 where: short stacking energy: -26.657 Base-Backbone interact. energy: 0.105 local terms energy: -55.355746 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -6.446 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: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -271.433957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.433957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.433957 (E_RNA) where: Base-Base interactions energy: -178.380 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.004 local terms energy: -93.049901 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -250.293351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.293351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.293351 (E_RNA) where: Base-Base interactions energy: -167.896 where: short stacking energy: -68.413 Base-Backbone interact. energy: -0.367 local terms energy: -82.030544 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -18.466 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -212.269056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.269056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.269056 (E_RNA) where: Base-Base interactions energy: -139.037 where: short stacking energy: -56.308 Base-Backbone interact. energy: -1.402 local terms energy: -71.829809 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -11.228 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -185.820361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.820361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.820361 (E_RNA) where: Base-Base interactions energy: -117.189 where: short stacking energy: -50.954 Base-Backbone interact. energy: -0.904 local terms energy: -67.727205 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -9.257 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -189.727971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.727971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.727971 (E_RNA) where: Base-Base interactions energy: -109.490 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.119 local terms energy: -80.119430 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -116.032934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.032934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.032934 (E_RNA) where: Base-Base interactions energy: -43.761 where: short stacking energy: -38.148 Base-Backbone interact. energy: 0.530 local terms energy: -72.801599 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -104.567662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.567662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.567662 (E_RNA) where: Base-Base interactions energy: -42.002 where: short stacking energy: -33.818 Base-Backbone interact. energy: -0.685 local terms energy: -61.880687 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -4.899 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -99.196088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.196088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.196088 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -22.465 Base-Backbone interact. energy: 0.400 local terms energy: -64.328852 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -84.092762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.092762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.092762 (E_RNA) where: Base-Base interactions energy: -31.096 where: short stacking energy: -21.839 Base-Backbone interact. energy: -0.206 local terms energy: -52.789933 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: 1.509 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: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -86.092937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.092937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.092937 (E_RNA) where: Base-Base interactions energy: -22.289 where: short stacking energy: -22.289 Base-Backbone interact. energy: -0.071 local terms energy: -63.733067 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -258.973055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.973055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.973055 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -73.881 Base-Backbone interact. energy: -0.022 local terms energy: -90.020103 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -24.405 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -247.246277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.246277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.246277 (E_RNA) where: Base-Base interactions energy: -170.842 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.336 local terms energy: -76.068120 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -18.052 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -220.665818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.665818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.665818 (E_RNA) where: Base-Base interactions energy: -134.113 where: short stacking energy: -64.768 Base-Backbone interact. energy: -1.261 local terms energy: -85.292474 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -197.173223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.173223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.173223 (E_RNA) where: Base-Base interactions energy: -121.663 where: short stacking energy: -67.465 Base-Backbone interact. energy: 0.561 local terms energy: -76.071531 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -19.704 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: 303 Temperature: 1.100000 Total energy: -185.594530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.594530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.594530 (E_RNA) where: Base-Base interactions energy: -116.034 where: short stacking energy: -51.922 Base-Backbone interact. energy: -0.097 local terms energy: -69.463302 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -15.583 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -122.142314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.142314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.142314 (E_RNA) where: Base-Base interactions energy: -54.620 where: short stacking energy: -31.013 Base-Backbone interact. energy: -0.261 local terms energy: -67.261559 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -5.794 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -90.776323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.776323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.776323 (E_RNA) where: Base-Base interactions energy: -33.187 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.064 local terms energy: -57.525155 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -89.921481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.921481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.921481 (E_RNA) where: Base-Base interactions energy: -31.890 where: short stacking energy: -31.890 Base-Backbone interact. energy: 1.228 local terms energy: -59.259105 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -2.548 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -94.236470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.236470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.236470 (E_RNA) where: Base-Base interactions energy: -37.354 where: short stacking energy: -26.513 Base-Backbone interact. energy: -0.173 local terms energy: -56.709658 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -9.341 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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -72.209250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.209250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.209250 (E_RNA) where: Base-Base interactions energy: -28.990 where: short stacking energy: -24.569 Base-Backbone interact. energy: -0.208 local terms energy: -43.011825 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -2.131 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -261.478123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.478123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.478123 (E_RNA) where: Base-Base interactions energy: -171.748 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.001 local terms energy: -89.729208 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -26.267 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -232.945014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.945014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.945014 (E_RNA) where: Base-Base interactions energy: -156.007 where: short stacking energy: -67.038 Base-Backbone interact. energy: -0.285 local terms energy: -76.652867 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -205.082100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.082100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.082100 (E_RNA) where: Base-Base interactions energy: -123.241 where: short stacking energy: -68.474 Base-Backbone interact. energy: -0.003 local terms energy: -81.837659 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -20.931 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: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -193.840605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.840605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.840605 (E_RNA) where: Base-Base interactions energy: -112.875 where: short stacking energy: -58.247 Base-Backbone interact. energy: -0.111 local terms energy: -80.854413 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -180.790633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.790633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.790633 (E_RNA) where: Base-Base interactions energy: -115.617 where: short stacking energy: -52.704 Base-Backbone interact. energy: 0.798 local terms energy: -65.971806 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -105.129032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.129032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.129032 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -33.852 Base-Backbone interact. energy: 0.551 local terms energy: -64.595558 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -97.190795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.190795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.190795 (E_RNA) where: Base-Base interactions energy: -37.896 where: short stacking energy: -29.601 Base-Backbone interact. energy: 1.393 local terms energy: -60.687322 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -92.715732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.715732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.715732 (E_RNA) where: Base-Base interactions energy: -35.343 where: short stacking energy: -31.532 Base-Backbone interact. energy: 2.301 local terms energy: -59.672963 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -1.266 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -85.539779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.539779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.539779 (E_RNA) where: Base-Base interactions energy: -28.013 where: short stacking energy: -28.013 Base-Backbone interact. energy: -0.919 local terms energy: -56.607703 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -91.482638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.482638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.482638 (E_RNA) where: Base-Base interactions energy: -36.117 where: short stacking energy: -19.922 Base-Backbone interact. energy: -0.481 local terms energy: -54.884412 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: 1.642 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -255.462879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.462879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.462879 (E_RNA) where: Base-Base interactions energy: -166.686 where: short stacking energy: -72.004 Base-Backbone interact. energy: -0.012 local terms energy: -88.764787 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -22.014 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -229.050032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.050032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.050032 (E_RNA) where: Base-Base interactions energy: -150.530 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.105 local terms energy: -78.414440 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -203.875414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.875414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.875414 (E_RNA) where: Base-Base interactions energy: -121.413 where: short stacking energy: -62.080 Base-Backbone interact. energy: -0.130 local terms energy: -82.332750 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -14.798 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -187.365059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.365059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.365059 (E_RNA) where: Base-Base interactions energy: -115.039 where: short stacking energy: -32.376 Base-Backbone interact. energy: -0.080 local terms energy: -72.245905 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -8.992 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: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -159.731451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.731451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.731451 (E_RNA) where: Base-Base interactions energy: -94.921 where: short stacking energy: -41.135 Base-Backbone interact. energy: -0.915 local terms energy: -63.895193 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -142.537475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.537475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.537475 (E_RNA) where: Base-Base interactions energy: -70.454 where: short stacking energy: -44.103 Base-Backbone interact. energy: -0.208 local terms energy: -71.875736 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -108.040114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.040114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.040114 (E_RNA) where: Base-Base interactions energy: -48.930 where: short stacking energy: -31.417 Base-Backbone interact. energy: -0.256 local terms energy: -58.853459 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -6.564 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -96.395477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.395477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.395477 (E_RNA) where: Base-Base interactions energy: -39.583 where: short stacking energy: -27.175 Base-Backbone interact. energy: 0.705 local terms energy: -57.517296 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -2.987 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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -79.567668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.567668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.567668 (E_RNA) where: Base-Base interactions energy: -21.357 where: short stacking energy: -15.091 Base-Backbone interact. energy: -0.228 local terms energy: -57.982267 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: 1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -87.687692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.687692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.687692 (E_RNA) where: Base-Base interactions energy: -31.564 where: short stacking energy: -23.997 Base-Backbone interact. energy: -0.334 local terms energy: -55.789235 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -266.994528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.994528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.994528 (E_RNA) where: Base-Base interactions energy: -170.667 where: short stacking energy: -75.267 Base-Backbone interact. energy: 0.527 local terms energy: -96.854079 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -245.075765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.075765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.075765 (E_RNA) where: Base-Base interactions energy: -159.160 where: short stacking energy: -72.499 Base-Backbone interact. energy: -0.137 local terms energy: -85.779539 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -22.799 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -198.301788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.301788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.301788 (E_RNA) where: Base-Base interactions energy: -118.166 where: short stacking energy: -59.336 Base-Backbone interact. energy: -0.088 local terms energy: -80.047845 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -19.792 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -185.582426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.582426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.582426 (E_RNA) where: Base-Base interactions energy: -104.869 where: short stacking energy: -55.742 Base-Backbone interact. energy: -0.104 local terms energy: -80.608694 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -20.184 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: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -152.037713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.037713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.037713 (E_RNA) where: Base-Base interactions energy: -81.113 where: short stacking energy: -45.994 Base-Backbone interact. energy: -0.115 local terms energy: -70.809664 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -12.111 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -159.011923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.011923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.011923 (E_RNA) where: Base-Base interactions energy: -91.217 where: short stacking energy: -48.069 Base-Backbone interact. energy: 0.494 local terms energy: -68.289185 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -96.443026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.443026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.443026 (E_RNA) where: Base-Base interactions energy: -35.137 where: short stacking energy: -29.947 Base-Backbone interact. energy: -0.099 local terms energy: -61.206944 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -95.058027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.058027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.058027 (E_RNA) where: Base-Base interactions energy: -29.689 where: short stacking energy: -27.384 Base-Backbone interact. energy: -0.244 local terms energy: -65.125094 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -8.169 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: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -87.450869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.450869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.450869 (E_RNA) where: Base-Base interactions energy: -32.287 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.184 local terms energy: -54.980176 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -85.396425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.396425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.396425 (E_RNA) where: Base-Base interactions energy: -25.899 where: short stacking energy: -22.471 Base-Backbone interact. energy: -0.052 local terms energy: -59.445421 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -257.254256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.254256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.254256 (E_RNA) where: Base-Base interactions energy: -165.271 where: short stacking energy: -75.630 Base-Backbone interact. energy: -0.036 local terms energy: -91.947566 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -232.487924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.487924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.487924 (E_RNA) where: Base-Base interactions energy: -148.810 where: short stacking energy: -63.105 Base-Backbone interact. energy: -0.374 local terms energy: -83.303861 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -171.906947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.906947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.906947 (E_RNA) where: Base-Base interactions energy: -100.843 where: short stacking energy: -43.436 Base-Backbone interact. energy: -0.296 local terms energy: -70.768106 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -212.968617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.968617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.968617 (E_RNA) where: Base-Base interactions energy: -126.556 where: short stacking energy: -65.568 Base-Backbone interact. energy: -0.004 local terms energy: -86.408022 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -108.343822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.343822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.343822 (E_RNA) where: Base-Base interactions energy: -33.781 where: short stacking energy: -19.938 Base-Backbone interact. energy: -0.327 local terms energy: -74.235761 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -5.305 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -171.156454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.156454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.156454 (E_RNA) where: Base-Base interactions energy: -102.807 where: short stacking energy: -40.122 Base-Backbone interact. energy: -0.186 local terms energy: -68.163736 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -10.658 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: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -101.913715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.913715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.913715 (E_RNA) where: Base-Base interactions energy: -39.458 where: short stacking energy: -36.103 Base-Backbone interact. energy: 0.220 local terms energy: -62.675972 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -7.050 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: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -99.478935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.478935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.478935 (E_RNA) where: Base-Base interactions energy: -42.875 where: short stacking energy: -35.737 Base-Backbone interact. energy: -0.078 local terms energy: -56.525530 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -88.166682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.166682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.166682 (E_RNA) where: Base-Base interactions energy: -30.365 where: short stacking energy: -14.332 Base-Backbone interact. energy: -0.415 local terms energy: -57.387025 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -87.147557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.147557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.147557 (E_RNA) where: Base-Base interactions energy: -24.542 where: short stacking energy: -24.320 Base-Backbone interact. energy: -0.033 local terms energy: -62.572758 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -252.473482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.473482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.473482 (E_RNA) where: Base-Base interactions energy: -169.999 where: short stacking energy: -58.947 Base-Backbone interact. energy: -1.032 local terms energy: -81.442616 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -254.900610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.900610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.900610 (E_RNA) where: Base-Base interactions energy: -168.292 where: short stacking energy: -75.394 Base-Backbone interact. energy: -0.011 local terms energy: -86.597321 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -21.228 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: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -221.128055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.128055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.128055 (E_RNA) where: Base-Base interactions energy: -136.586 where: short stacking energy: -64.812 Base-Backbone interact. energy: 0.330 local terms energy: -84.871575 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -19.009 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -186.378131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.378131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.378131 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -55.181 Base-Backbone interact. energy: -0.123 local terms energy: -72.218946 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -167.738480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.738480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.738480 (E_RNA) where: Base-Base interactions energy: -105.681 where: short stacking energy: -43.101 Base-Backbone interact. energy: -0.045 local terms energy: -62.012110 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -117.958731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.958731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.958731 (E_RNA) where: Base-Base interactions energy: -50.359 where: short stacking energy: -47.467 Base-Backbone interact. energy: 0.986 local terms energy: -68.586453 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -120.129558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.129558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.129558 (E_RNA) where: Base-Base interactions energy: -69.082 where: short stacking energy: -34.185 Base-Backbone interact. energy: 0.431 local terms energy: -51.478008 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -3.744 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -93.404911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.404911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.404911 (E_RNA) where: Base-Base interactions energy: -26.100 where: short stacking energy: -26.100 Base-Backbone interact. energy: -0.097 local terms energy: -67.207727 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -7.477 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: 308 Temperature: 1.300000 Total energy: -82.547889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.547889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.547889 (E_RNA) where: Base-Base interactions energy: -32.387 where: short stacking energy: -23.134 Base-Backbone interact. energy: -0.560 local terms energy: -49.600374 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -8.300 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -7.885 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -89.147033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.147033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.147033 (E_RNA) where: Base-Base interactions energy: -25.256 where: short stacking energy: -17.604 Base-Backbone interact. energy: -0.248 local terms energy: -63.642524 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -240.927351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.927351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.927351 (E_RNA) where: Base-Base interactions energy: -162.324 where: short stacking energy: -66.039 Base-Backbone interact. energy: -0.283 local terms energy: -78.320961 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -250.485703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.485703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.485703 (E_RNA) where: Base-Base interactions energy: -165.802 where: short stacking energy: -73.862 Base-Backbone interact. energy: -0.088 local terms energy: -84.596171 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -206.755861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.755861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.755861 (E_RNA) where: Base-Base interactions energy: -123.418 where: short stacking energy: -62.715 Base-Backbone interact. energy: 0.077 local terms energy: -83.415128 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -184.195509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.195509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.195509 (E_RNA) where: Base-Base interactions energy: -102.119 where: short stacking energy: -55.226 Base-Backbone interact. energy: -0.152 local terms energy: -81.924167 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -152.566094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.566094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.566094 (E_RNA) where: Base-Base interactions energy: -92.252 where: short stacking energy: -41.927 Base-Backbone interact. energy: -0.311 local terms energy: -60.002692 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -121.886612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.886612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.886612 (E_RNA) where: Base-Base interactions energy: -61.891 where: short stacking energy: -46.124 Base-Backbone interact. energy: -0.126 local terms energy: -59.869533 where: bonds (distance) C4'-P energy: -9.082 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -96.108429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.108429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.108429 (E_RNA) where: Base-Base interactions energy: -40.086 where: short stacking energy: -31.831 Base-Backbone interact. energy: -0.157 local terms energy: -55.865267 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -94.520532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.520532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.520532 (E_RNA) where: Base-Base interactions energy: -35.850 where: short stacking energy: -29.946 Base-Backbone interact. energy: 0.436 local terms energy: -59.106810 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -105.382216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.382216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.382216 (E_RNA) where: Base-Base interactions energy: -54.581 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.175 local terms energy: -50.626272 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -5.069 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: 309 Temperature: 1.350000 Total energy: -104.490062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.490062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.490062 (E_RNA) where: Base-Base interactions energy: -35.347 where: short stacking energy: -33.837 Base-Backbone interact. energy: -0.692 local terms energy: -68.451867 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -252.115860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.115860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.115860 (E_RNA) where: Base-Base interactions energy: -155.096 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.001 local terms energy: -97.019482 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -233.267337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.267337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.267337 (E_RNA) where: Base-Base interactions energy: -141.964 where: short stacking energy: -61.603 Base-Backbone interact. energy: -1.109 local terms energy: -90.194938 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -228.556366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.556366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.556366 (E_RNA) where: Base-Base interactions energy: -147.532 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.268 local terms energy: -80.756647 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -16.787 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -172.755991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.755991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.755991 (E_RNA) where: Base-Base interactions energy: -98.021 where: short stacking energy: -46.496 Base-Backbone interact. energy: -0.295 local terms energy: -74.439512 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -12.184 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: 310 Temperature: 1.100000 Total energy: -167.046382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.046382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.046382 (E_RNA) where: Base-Base interactions energy: -97.747 where: short stacking energy: -40.827 Base-Backbone interact. energy: -1.076 local terms energy: -68.223123 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -3.267 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -109.396307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.396307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.396307 (E_RNA) where: Base-Base interactions energy: -52.816 where: short stacking energy: -33.036 Base-Backbone interact. energy: 0.080 local terms energy: -56.660998 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -101.286365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.286365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.286365 (E_RNA) where: Base-Base interactions energy: -49.264 where: short stacking energy: -27.291 Base-Backbone interact. energy: -1.960 local terms energy: -50.062153 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -9.047 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -92.238088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.238088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.238088 (E_RNA) where: Base-Base interactions energy: -43.505 where: short stacking energy: -34.341 Base-Backbone interact. energy: 4.392 local terms energy: -53.124980 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -6.695 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -85.569735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.569735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.569735 (E_RNA) where: Base-Base interactions energy: -37.310 where: short stacking energy: -19.722 Base-Backbone interact. energy: -0.091 local terms energy: -48.168361 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: 0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -83.373861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.373861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.373861 (E_RNA) where: Base-Base interactions energy: -29.337 where: short stacking energy: -24.599 Base-Backbone interact. energy: -0.247 local terms energy: -53.789564 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -4.921 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: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -255.606528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.606528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.606528 (E_RNA) where: Base-Base interactions energy: -166.436 where: short stacking energy: -78.187 Base-Backbone interact. energy: -0.004 local terms energy: -89.166270 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -25.739 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -224.320438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.320438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.320438 (E_RNA) where: Base-Base interactions energy: -141.152 where: short stacking energy: -73.371 Base-Backbone interact. energy: -0.704 local terms energy: -82.464043 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -23.191 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: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -228.269676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.269676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.269676 (E_RNA) where: Base-Base interactions energy: -147.660 where: short stacking energy: -62.200 Base-Backbone interact. energy: -0.287 local terms energy: -80.322891 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -17.625 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -174.400563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.400563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.400563 (E_RNA) where: Base-Base interactions energy: -109.949 where: short stacking energy: -47.506 Base-Backbone interact. energy: -0.865 local terms energy: -63.585618 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -171.839774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.839774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.839774 (E_RNA) where: Base-Base interactions energy: -90.277 where: short stacking energy: -47.004 Base-Backbone interact. energy: -0.171 local terms energy: -81.391248 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -105.971685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.971685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.971685 (E_RNA) where: Base-Base interactions energy: -43.823 where: short stacking energy: -28.600 Base-Backbone interact. energy: 0.247 local terms energy: -62.395697 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -103.717690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.717690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.717690 (E_RNA) where: Base-Base interactions energy: -33.257 where: short stacking energy: -33.257 Base-Backbone interact. energy: -0.196 local terms energy: -70.264452 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -95.446833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.446833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.446833 (E_RNA) where: Base-Base interactions energy: -46.032 where: short stacking energy: -26.590 Base-Backbone interact. energy: 0.664 local terms energy: -50.078063 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -0.062 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -99.068495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.068495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.068495 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -41.052 Base-Backbone interact. energy: 0.649 local terms energy: -54.917800 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -82.876354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.876354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.876354 (E_RNA) where: Base-Base interactions energy: -24.932 where: short stacking energy: -21.273 Base-Backbone interact. energy: -0.032 local terms energy: -57.913141 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -261.194346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.194346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.194346 (E_RNA) where: Base-Base interactions energy: -171.703 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.002 local terms energy: -89.489145 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -25.269 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -233.800761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.800761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.800761 (E_RNA) where: Base-Base interactions energy: -151.218 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.665 local terms energy: -81.917928 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -232.756351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.756351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.756351 (E_RNA) where: Base-Base interactions energy: -150.664 where: short stacking energy: -68.223 Base-Backbone interact. energy: 0.162 local terms energy: -82.254685 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -184.018916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.018916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.018916 (E_RNA) where: Base-Base interactions energy: -108.589 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.552 local terms energy: -74.877335 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -14.767 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -194.766083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.766083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.766083 (E_RNA) where: Base-Base interactions energy: -120.520 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.009 local terms energy: -74.237339 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -104.842409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.842409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.842409 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -36.208 Base-Backbone interact. energy: -0.227 local terms energy: -67.519563 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -110.557782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.557782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.557782 (E_RNA) where: Base-Base interactions energy: -58.856 where: short stacking energy: -37.837 Base-Backbone interact. energy: -0.161 local terms energy: -51.540981 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -6.541 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: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -99.922065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.922065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.922065 (E_RNA) where: Base-Base interactions energy: -43.633 where: short stacking energy: -31.086 Base-Backbone interact. energy: 0.553 local terms energy: -56.841475 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -7.785 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -93.348942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.348942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.348942 (E_RNA) where: Base-Base interactions energy: -33.741 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.087 local terms energy: -59.520300 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -72.359817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.359817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.359817 (E_RNA) where: Base-Base interactions energy: -11.766 where: short stacking energy: -8.846 Base-Backbone interact. energy: -0.311 local terms energy: -60.283370 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -1.292 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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -258.281054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.281054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.281054 (E_RNA) where: Base-Base interactions energy: -162.316 where: short stacking energy: -80.503 Base-Backbone interact. energy: -0.063 local terms energy: -95.902680 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -24.186 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -226.245274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.245274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.245274 (E_RNA) where: Base-Base interactions energy: -136.128 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.006 local terms energy: -90.111279 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -229.829430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.829430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.829430 (E_RNA) where: Base-Base interactions energy: -147.414 where: short stacking energy: -64.067 Base-Backbone interact. energy: -0.524 local terms energy: -81.891840 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -18.440 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: 313 Temperature: 1.050000 Total energy: -204.846416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.846416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.846416 (E_RNA) where: Base-Base interactions energy: -126.854 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.097 local terms energy: -77.895101 where: bonds (distance) C4'-P energy: -11.305 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -17.432 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -184.453096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.453096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.453096 (E_RNA) where: Base-Base interactions energy: -108.713 where: short stacking energy: -55.825 Base-Backbone interact. energy: 1.347 local terms energy: -77.086913 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -93.501499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.501499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.501499 (E_RNA) where: Base-Base interactions energy: -28.266 where: short stacking energy: -28.174 Base-Backbone interact. energy: -0.117 local terms energy: -65.118825 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -5.053 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -100.004679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.004679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.004679 (E_RNA) where: Base-Base interactions energy: -39.805 where: short stacking energy: -35.162 Base-Backbone interact. energy: 1.163 local terms energy: -61.362716 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -4.193 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -95.729081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.729081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.729081 (E_RNA) where: Base-Base interactions energy: -39.374 where: short stacking energy: -39.374 Base-Backbone interact. energy: -0.264 local terms energy: -56.090561 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -9.413 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -7.919 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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -84.231479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.231479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.231479 (E_RNA) where: Base-Base interactions energy: -30.744 where: short stacking energy: -30.944 Base-Backbone interact. energy: -0.119 local terms energy: -53.368585 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -77.359407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.359407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.359407 (E_RNA) where: Base-Base interactions energy: -32.663 where: short stacking energy: -28.660 Base-Backbone interact. energy: -1.125 local terms energy: -43.571684 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -5.685 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -3.101 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: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -254.024826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.024826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.024826 (E_RNA) where: Base-Base interactions energy: -164.891 where: short stacking energy: -76.481 Base-Backbone interact. energy: -0.004 local terms energy: -89.130353 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -227.180478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.180478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.180478 (E_RNA) where: Base-Base interactions energy: -143.096 where: short stacking energy: -66.033 Base-Backbone interact. energy: -0.097 local terms energy: -83.987554 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -225.347087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.347087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.347087 (E_RNA) where: Base-Base interactions energy: -147.844 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.372 local terms energy: -77.131412 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -16.590 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -226.807428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.807428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.807428 (E_RNA) where: Base-Base interactions energy: -136.858 where: short stacking energy: -68.186 Base-Backbone interact. energy: -0.064 local terms energy: -89.885467 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -167.862042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.862042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.862042 (E_RNA) where: Base-Base interactions energy: -93.335 where: short stacking energy: -44.031 Base-Backbone interact. energy: -0.095 local terms energy: -74.432377 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -97.367307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.367307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.367307 (E_RNA) where: Base-Base interactions energy: -38.643 where: short stacking energy: -31.304 Base-Backbone interact. energy: 0.548 local terms energy: -59.272549 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -95.716017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.716017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.716017 (E_RNA) where: Base-Base interactions energy: -36.538 where: short stacking energy: -36.538 Base-Backbone interact. energy: 0.230 local terms energy: -59.408514 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -93.668887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.668887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.668887 (E_RNA) where: Base-Base interactions energy: -38.187 where: short stacking energy: -30.893 Base-Backbone interact. energy: -0.084 local terms energy: -55.398756 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -86.947234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.947234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.947234 (E_RNA) where: Base-Base interactions energy: -34.722 where: short stacking energy: -28.982 Base-Backbone interact. energy: -0.271 local terms energy: -51.954065 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: 2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -110.108795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.108795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.108795 (E_RNA) where: Base-Base interactions energy: -52.507 where: short stacking energy: -19.593 Base-Backbone interact. energy: 3.021 local terms energy: -60.622362 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -5.077 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: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -247.399564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.399564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.399564 (E_RNA) where: Base-Base interactions energy: -160.880 where: short stacking energy: -72.237 Base-Backbone interact. energy: -0.218 local terms energy: -86.301936 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -226.995731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.995731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.995731 (E_RNA) where: Base-Base interactions energy: -137.766 where: short stacking energy: -67.926 Base-Backbone interact. energy: -0.014 local terms energy: -89.216218 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -239.630702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.630702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.630702 (E_RNA) where: Base-Base interactions energy: -150.445 where: short stacking energy: -65.924 Base-Backbone interact. energy: -0.128 local terms energy: -89.057728 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -222.910256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.910256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.910256 (E_RNA) where: Base-Base interactions energy: -157.516 where: short stacking energy: -65.266 Base-Backbone interact. energy: -0.209 local terms energy: -65.185502 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -166.497472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.497472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.497472 (E_RNA) where: Base-Base interactions energy: -97.283 where: short stacking energy: -56.886 Base-Backbone interact. energy: -0.183 local terms energy: -69.030738 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -9.581 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -113.426286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.426286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.426286 (E_RNA) where: Base-Base interactions energy: -47.272 where: short stacking energy: -45.767 Base-Backbone interact. energy: -0.121 local terms energy: -66.033235 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -8.235 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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -94.043869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.043869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.043869 (E_RNA) where: Base-Base interactions energy: -29.912 where: short stacking energy: -26.241 Base-Backbone interact. energy: -0.201 local terms energy: -63.930324 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -4.448 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -93.253527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.253527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.253527 (E_RNA) where: Base-Base interactions energy: -28.386 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.959 local terms energy: -63.907711 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -82.118182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.118182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.118182 (E_RNA) where: Base-Base interactions energy: -32.134 where: short stacking energy: -21.796 Base-Backbone interact. energy: -1.078 local terms energy: -48.905857 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: 1.227 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -77.772561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.772561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.772561 (E_RNA) where: Base-Base interactions energy: -28.383 where: short stacking energy: -19.466 Base-Backbone interact. energy: -2.093 local terms energy: -47.296430 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: 3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -251.993880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.993880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.993880 (E_RNA) where: Base-Base interactions energy: -165.788 where: short stacking energy: -80.273 Base-Backbone interact. energy: -0.023 local terms energy: -86.183441 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -233.539020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.539020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.539020 (E_RNA) where: Base-Base interactions energy: -152.690 where: short stacking energy: -71.989 Base-Backbone interact. energy: -0.123 local terms energy: -80.725981 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -231.912143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.912143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.912143 (E_RNA) where: Base-Base interactions energy: -141.118 where: short stacking energy: -65.691 Base-Backbone interact. energy: -0.023 local terms energy: -90.770743 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -231.954600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.954600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.954600 (E_RNA) where: Base-Base interactions energy: -159.075 where: short stacking energy: -57.557 Base-Backbone interact. energy: -1.112 local terms energy: -71.767605 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -155.362307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.362307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.362307 (E_RNA) where: Base-Base interactions energy: -88.448 where: short stacking energy: -43.586 Base-Backbone interact. energy: -1.111 local terms energy: -65.803411 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -117.442440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.442440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.442440 (E_RNA) where: Base-Base interactions energy: -44.538 where: short stacking energy: -40.827 Base-Backbone interact. energy: -0.707 local terms energy: -72.197393 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -115.924483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.924483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.924483 (E_RNA) where: Base-Base interactions energy: -48.296 where: short stacking energy: -32.136 Base-Backbone interact. energy: -0.055 local terms energy: -67.573667 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -88.464569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.464569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.464569 (E_RNA) where: Base-Base interactions energy: -30.821 where: short stacking energy: -24.874 Base-Backbone interact. energy: -0.463 local terms energy: -57.180149 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -4.597 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -103.785645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.785645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.785645 (E_RNA) where: Base-Base interactions energy: -40.968 where: short stacking energy: -40.968 Base-Backbone interact. energy: -0.126 local terms energy: -62.691723 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -10.126 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: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -81.043935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.043935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.043935 (E_RNA) where: Base-Base interactions energy: -35.057 where: short stacking energy: -22.015 Base-Backbone interact. energy: 1.226 local terms energy: -47.212912 where: bonds (distance) C4'-P energy: -7.856 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -252.947207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.947207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.947207 (E_RNA) where: Base-Base interactions energy: -159.543 where: short stacking energy: -77.126 Base-Backbone interact. energy: -0.018 local terms energy: -93.385975 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -234.806495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.806495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.806495 (E_RNA) where: Base-Base interactions energy: -154.524 where: short stacking energy: -65.355 Base-Backbone interact. energy: -0.581 local terms energy: -79.701735 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -18.392 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -237.524673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.524673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.524673 (E_RNA) where: Base-Base interactions energy: -146.341 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.607 local terms energy: -90.577065 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -223.530701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.530701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.530701 (E_RNA) where: Base-Base interactions energy: -155.515 where: short stacking energy: -73.361 Base-Backbone interact. energy: -0.105 local terms energy: -67.910719 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -140.087515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.087515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.087515 (E_RNA) where: Base-Base interactions energy: -71.202 where: short stacking energy: -42.495 Base-Backbone interact. energy: -0.065 local terms energy: -68.820334 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -109.911044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.911044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.911044 (E_RNA) where: Base-Base interactions energy: -49.286 where: short stacking energy: -38.297 Base-Backbone interact. energy: -0.168 local terms energy: -60.457046 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -4.906 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: 317 Temperature: 1.200000 Total energy: -103.330958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.330958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.330958 (E_RNA) where: Base-Base interactions energy: -44.578 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.015 local terms energy: -58.738401 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -97.396406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.396406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.396406 (E_RNA) where: Base-Base interactions energy: -38.087 where: short stacking energy: -19.059 Base-Backbone interact. energy: -1.369 local terms energy: -57.939684 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: 1.470 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -82.130702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.130702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.130702 (E_RNA) where: Base-Base interactions energy: -25.302 where: short stacking energy: -20.261 Base-Backbone interact. energy: -0.230 local terms energy: -56.598689 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -4.090 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: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -80.132967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.132967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.132967 (E_RNA) where: Base-Base interactions energy: -26.339 where: short stacking energy: -19.027 Base-Backbone interact. energy: -0.396 local terms energy: -53.397814 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -256.415246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.415246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.415246 (E_RNA) where: Base-Base interactions energy: -160.794 where: short stacking energy: -68.166 Base-Backbone interact. energy: -0.641 local terms energy: -94.979794 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -239.773535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.773535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.773535 (E_RNA) where: Base-Base interactions energy: -151.030 where: short stacking energy: -78.876 Base-Backbone interact. energy: -0.093 local terms energy: -88.650491 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -214.764817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.764817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.764817 (E_RNA) where: Base-Base interactions energy: -134.453 where: short stacking energy: -56.994 Base-Backbone interact. energy: 0.151 local terms energy: -80.462840 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -226.719356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.719356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.719356 (E_RNA) where: Base-Base interactions energy: -150.657 where: short stacking energy: -65.147 Base-Backbone interact. energy: -0.832 local terms energy: -75.229732 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -134.067600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.067600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.067600 (E_RNA) where: Base-Base interactions energy: -70.527 where: short stacking energy: -26.965 Base-Backbone interact. energy: -0.221 local terms energy: -63.319493 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -100.193011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.193011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.193011 (E_RNA) where: Base-Base interactions energy: -44.960 where: short stacking energy: -36.196 Base-Backbone interact. energy: 0.829 local terms energy: -56.062241 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -2.875 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -104.735832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.735832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.735832 (E_RNA) where: Base-Base interactions energy: -43.119 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.151 local terms energy: -61.465316 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -91.203119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.203119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.203119 (E_RNA) where: Base-Base interactions energy: -38.965 where: short stacking energy: -22.850 Base-Backbone interact. energy: -0.042 local terms energy: -52.196223 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -96.853659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.853659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.853659 (E_RNA) where: Base-Base interactions energy: -31.416 where: short stacking energy: -30.238 Base-Backbone interact. energy: -1.146 local terms energy: -64.291766 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -6.076 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -76.372687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.372687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.372687 (E_RNA) where: Base-Base interactions energy: -27.227 where: short stacking energy: -23.555 Base-Backbone interact. energy: -0.967 local terms energy: -48.177751 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -252.093996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.093996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.093996 (E_RNA) where: Base-Base interactions energy: -160.729 where: short stacking energy: -74.047 Base-Backbone interact. energy: 0.616 local terms energy: -91.980981 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -239.114684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.114684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.114684 (E_RNA) where: Base-Base interactions energy: -144.779 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.109 local terms energy: -94.226709 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -225.949340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.949340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.949340 (E_RNA) where: Base-Base interactions energy: -153.828 where: short stacking energy: -60.005 Base-Backbone interact. energy: -0.421 local terms energy: -71.700972 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -18.898 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -227.752286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.752286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.752286 (E_RNA) where: Base-Base interactions energy: -143.390 where: short stacking energy: -62.189 Base-Backbone interact. energy: -0.176 local terms energy: -84.185608 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -12.529 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -164.649314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.649314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.649314 (E_RNA) where: Base-Base interactions energy: -96.760 where: short stacking energy: -41.318 Base-Backbone interact. energy: -1.316 local terms energy: -66.573343 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -10.031 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -9.437 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -103.440032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.440032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.440032 (E_RNA) where: Base-Base interactions energy: -44.133 where: short stacking energy: -44.133 Base-Backbone interact. energy: -0.382 local terms energy: -58.924803 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -5.867 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: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -101.076059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.076059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.076059 (E_RNA) where: Base-Base interactions energy: -34.925 where: short stacking energy: -34.925 Base-Backbone interact. energy: -0.897 local terms energy: -65.254468 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -91.241224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.241224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.241224 (E_RNA) where: Base-Base interactions energy: -18.929 where: short stacking energy: -18.610 Base-Backbone interact. energy: -0.167 local terms energy: -72.145384 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -84.111689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.111689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.111689 (E_RNA) where: Base-Base interactions energy: -31.482 where: short stacking energy: -31.482 Base-Backbone interact. energy: -0.048 local terms energy: -52.582620 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -1.748 tors. eta vs tors. theta energy: -0.913 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -90.398284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.398284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.398284 (E_RNA) where: Base-Base interactions energy: -40.849 where: short stacking energy: -26.438 Base-Backbone interact. energy: -0.279 local terms energy: -49.270121 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -10.040 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: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -241.599427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.599427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.599427 (E_RNA) where: Base-Base interactions energy: -151.149 where: short stacking energy: -68.971 Base-Backbone interact. energy: -0.105 local terms energy: -90.345646 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -22.262 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -246.210946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.210946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.210946 (E_RNA) where: Base-Base interactions energy: -160.448 where: short stacking energy: -68.892 Base-Backbone interact. energy: -0.335 local terms energy: -85.427338 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -226.060957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.060957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.060957 (E_RNA) where: Base-Base interactions energy: -150.387 where: short stacking energy: -61.169 Base-Backbone interact. energy: -0.342 local terms energy: -75.331816 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -173.854638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.854638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.854638 (E_RNA) where: Base-Base interactions energy: -97.940 where: short stacking energy: -30.092 Base-Backbone interact. energy: 0.266 local terms energy: -76.180180 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -184.638188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.638188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.638188 (E_RNA) where: Base-Base interactions energy: -112.757 where: short stacking energy: -54.225 Base-Backbone interact. energy: -0.002 local terms energy: -71.879260 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -19.109 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -107.463666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.463666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.463666 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -31.980 Base-Backbone interact. energy: -0.190 local terms energy: -69.517238 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -91.131922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.131922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.131922 (E_RNA) where: Base-Base interactions energy: -39.072 where: short stacking energy: -32.476 Base-Backbone interact. energy: -0.466 local terms energy: -51.594137 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: 0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -95.852415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.852415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.852415 (E_RNA) where: Base-Base interactions energy: -30.775 where: short stacking energy: -25.291 Base-Backbone interact. energy: -0.334 local terms energy: -64.743556 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -86.426466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.426466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.426466 (E_RNA) where: Base-Base interactions energy: -28.286 where: short stacking energy: -28.286 Base-Backbone interact. energy: -0.647 local terms energy: -57.493439 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -83.522710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.522710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.522710 (E_RNA) where: Base-Base interactions energy: -30.283 where: short stacking energy: -23.840 Base-Backbone interact. energy: -0.386 local terms energy: -52.853235 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: 0.688 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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -243.006165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.006165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.006165 (E_RNA) where: Base-Base interactions energy: -157.665 where: short stacking energy: -65.352 Base-Backbone interact. energy: -0.330 local terms energy: -85.010896 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -23.853 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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -258.071829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.071829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.071829 (E_RNA) where: Base-Base interactions energy: -165.568 where: short stacking energy: -75.065 Base-Backbone interact. energy: -0.002 local terms energy: -92.501107 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -23.686 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: 321 Temperature: 1.000000 Total energy: -238.236492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.236492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.236492 (E_RNA) where: Base-Base interactions energy: -160.420 where: short stacking energy: -63.848 Base-Backbone interact. energy: 0.583 local terms energy: -78.399522 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -11.522 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -223.570713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.570713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.570713 (E_RNA) where: Base-Base interactions energy: -147.490 where: short stacking energy: -60.731 Base-Backbone interact. energy: 0.663 local terms energy: -76.743783 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -165.890039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.890039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.890039 (E_RNA) where: Base-Base interactions energy: -100.520 where: short stacking energy: -46.973 Base-Backbone interact. energy: -0.674 local terms energy: -64.695692 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -172.803032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.803032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.803032 (E_RNA) where: Base-Base interactions energy: -95.332 where: short stacking energy: -46.203 Base-Backbone interact. energy: -0.326 local terms energy: -77.144978 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -16.075 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -92.686782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.686782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.686782 (E_RNA) where: Base-Base interactions energy: -33.600 where: short stacking energy: -30.091 Base-Backbone interact. energy: -0.063 local terms energy: -59.023785 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -1.130 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -100.462180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.462180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.462180 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -24.704 Base-Backbone interact. energy: 0.240 local terms energy: -64.783323 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -96.135205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.135205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.135205 (E_RNA) where: Base-Base interactions energy: -28.743 where: short stacking energy: -28.418 Base-Backbone interact. energy: 0.481 local terms energy: -67.874101 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -0.113 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: 321 Temperature: 1.350000 Total energy: -95.870920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.870920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.870920 (E_RNA) where: Base-Base interactions energy: -44.071 where: short stacking energy: -25.110 Base-Backbone interact. energy: -0.429 local terms energy: -51.371536 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -5.860 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: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -252.063243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.063243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.063243 (E_RNA) where: Base-Base interactions energy: -163.869 where: short stacking energy: -76.434 Base-Backbone interact. energy: -0.035 local terms energy: -88.159342 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -23.262 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -231.945689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.945689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.945689 (E_RNA) where: Base-Base interactions energy: -145.899 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.053 local terms energy: -85.993401 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -22.633 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -245.769982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.769982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.769982 (E_RNA) where: Base-Base interactions energy: -153.262 where: short stacking energy: -70.393 Base-Backbone interact. energy: -0.000 local terms energy: -92.507078 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -24.132 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -210.902215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.902215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.902215 (E_RNA) where: Base-Base interactions energy: -130.360 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.395 local terms energy: -80.147160 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -17.545 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -172.689251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.689251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.689251 (E_RNA) where: Base-Base interactions energy: -106.775 where: short stacking energy: -47.649 Base-Backbone interact. energy: -0.879 local terms energy: -65.035329 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -154.244458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.244458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.244458 (E_RNA) where: Base-Base interactions energy: -84.474 where: short stacking energy: -33.860 Base-Backbone interact. energy: -0.095 local terms energy: -69.675182 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -99.723161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.723161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.723161 (E_RNA) where: Base-Base interactions energy: -50.549 where: short stacking energy: -29.715 Base-Backbone interact. energy: -0.499 local terms energy: -48.675756 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -84.988278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.988278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.988278 (E_RNA) where: Base-Base interactions energy: -50.698 where: short stacking energy: -26.337 Base-Backbone interact. energy: -0.452 local terms energy: -33.838747 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -7.242 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: 2.401 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -96.132164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.132164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.132164 (E_RNA) where: Base-Base interactions energy: -41.096 where: short stacking energy: -25.920 Base-Backbone interact. energy: -0.699 local terms energy: -54.337605 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: 0.762 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: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -81.486622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.486622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.486622 (E_RNA) where: Base-Base interactions energy: -25.852 where: short stacking energy: -25.852 Base-Backbone interact. energy: -0.221 local terms energy: -55.413707 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: 0.722 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: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -261.026544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.026544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.026544 (E_RNA) where: Base-Base interactions energy: -161.749 where: short stacking energy: -76.303 Base-Backbone interact. energy: -0.048 local terms energy: -99.229290 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -246.503208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.503208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.503208 (E_RNA) where: Base-Base interactions energy: -159.711 where: short stacking energy: -64.413 Base-Backbone interact. energy: -0.001 local terms energy: -86.791286 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -21.577 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -210.718023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.718023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.718023 (E_RNA) where: Base-Base interactions energy: -133.902 where: short stacking energy: -60.457 Base-Backbone interact. energy: -0.035 local terms energy: -76.781134 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -218.323067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.323067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.323067 (E_RNA) where: Base-Base interactions energy: -151.415 where: short stacking energy: -56.321 Base-Backbone interact. energy: 0.453 local terms energy: -67.361081 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -19.772 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -125.398172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398172 (E_RNA) where: Base-Base interactions energy: -54.828 where: short stacking energy: -38.302 Base-Backbone interact. energy: -0.171 local terms energy: -70.399235 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -149.171052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.171052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.171052 (E_RNA) where: Base-Base interactions energy: -83.186 where: short stacking energy: -37.432 Base-Backbone interact. energy: -0.193 local terms energy: -65.792820 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -8.838 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -109.781028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.781028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.781028 (E_RNA) where: Base-Base interactions energy: -52.452 where: short stacking energy: -42.279 Base-Backbone interact. energy: -0.323 local terms energy: -57.006127 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -8.947 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -80.481321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.481321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.481321 (E_RNA) where: Base-Base interactions energy: -25.463 where: short stacking energy: -25.463 Base-Backbone interact. energy: -0.183 local terms energy: -54.835360 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -81.767490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.767490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.767490 (E_RNA) where: Base-Base interactions energy: -29.132 where: short stacking energy: -24.103 Base-Backbone interact. energy: -0.209 local terms energy: -52.426030 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -80.497286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.497286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.497286 (E_RNA) where: Base-Base interactions energy: -26.270 where: short stacking energy: -22.298 Base-Backbone interact. energy: 0.226 local terms energy: -54.453398 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -253.124892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.124892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.124892 (E_RNA) where: Base-Base interactions energy: -163.682 where: short stacking energy: -80.184 Base-Backbone interact. energy: -0.007 local terms energy: -89.436039 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -248.303307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.303307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.303307 (E_RNA) where: Base-Base interactions energy: -160.988 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.030 local terms energy: -87.285672 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -229.098465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.098465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.098465 (E_RNA) where: Base-Base interactions energy: -144.265 where: short stacking energy: -69.600 Base-Backbone interact. energy: -0.466 local terms energy: -84.366973 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -21.886 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: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -201.396508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.396508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.396508 (E_RNA) where: Base-Base interactions energy: -128.181 where: short stacking energy: -64.754 Base-Backbone interact. energy: -0.367 local terms energy: -72.848543 where: bonds (distance) C4'-P energy: -7.824 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -166.368663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.368663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.368663 (E_RNA) where: Base-Base interactions energy: -95.289 where: short stacking energy: -49.962 Base-Backbone interact. energy: -0.037 local terms energy: -71.042226 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -3.142 tors. eta vs tors. theta energy: -15.839 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: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -106.681607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.681607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.681607 (E_RNA) where: Base-Base interactions energy: -45.655 where: short stacking energy: -18.636 Base-Backbone interact. energy: -1.250 local terms energy: -59.777317 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -94.517628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.517628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.517628 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -27.583 Base-Backbone interact. energy: -0.507 local terms energy: -60.276938 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -94.739407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.739407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.739407 (E_RNA) where: Base-Base interactions energy: -27.272 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.405 local terms energy: -67.062012 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -87.682342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.682342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.682342 (E_RNA) where: Base-Base interactions energy: -38.420 where: short stacking energy: -26.044 Base-Backbone interact. energy: -0.037 local terms energy: -49.225640 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: 0.545 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: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -79.560460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.560460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.560460 (E_RNA) where: Base-Base interactions energy: -28.942 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.029 local terms energy: -50.588887 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -251.245679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.245679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.245679 (E_RNA) where: Base-Base interactions energy: -160.678 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.116 local terms energy: -90.451613 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -268.935026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.935026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.935026 (E_RNA) where: Base-Base interactions energy: -176.598 where: short stacking energy: -83.239 Base-Backbone interact. energy: -0.044 local terms energy: -92.292290 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -229.601793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.601793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.601793 (E_RNA) where: Base-Base interactions energy: -153.884 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.199 local terms energy: -75.518911 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -17.406 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -183.258305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.258305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.258305 (E_RNA) where: Base-Base interactions energy: -108.722 where: short stacking energy: -52.759 Base-Backbone interact. energy: -0.002 local terms energy: -74.534176 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -222.116708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.116708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.116708 (E_RNA) where: Base-Base interactions energy: -135.734 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.025 local terms energy: -86.357781 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -24.029 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -119.170176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.170176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.170176 (E_RNA) where: Base-Base interactions energy: -69.027 where: short stacking energy: -30.029 Base-Backbone interact. energy: -0.008 local terms energy: -50.134815 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -93.480097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.480097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.480097 (E_RNA) where: Base-Base interactions energy: -31.050 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.110 local terms energy: -62.320598 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: 0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -83.822555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.822555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.822555 (E_RNA) where: Base-Base interactions energy: -27.201 where: short stacking energy: -27.070 Base-Backbone interact. energy: -0.232 local terms energy: -56.389451 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -83.457064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.457064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.457064 (E_RNA) where: Base-Base interactions energy: -35.268 where: short stacking energy: -30.009 Base-Backbone interact. energy: 0.098 local terms energy: -48.287547 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -81.123870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.123870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.123870 (E_RNA) where: Base-Base interactions energy: -25.563 where: short stacking energy: -24.077 Base-Backbone interact. energy: -0.389 local terms energy: -55.172468 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -255.344269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.344269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.344269 (E_RNA) where: Base-Base interactions energy: -160.755 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.006 local terms energy: -94.583572 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -24.786 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -249.846045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.846045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.846045 (E_RNA) where: Base-Base interactions energy: -156.275 where: short stacking energy: -71.432 Base-Backbone interact. energy: -0.144 local terms energy: -93.427234 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -13.304 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -243.480198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.480198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.480198 (E_RNA) where: Base-Base interactions energy: -167.810 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.853 local terms energy: -74.816379 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -184.729090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.729090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.729090 (E_RNA) where: Base-Base interactions energy: -109.446 where: short stacking energy: -61.227 Base-Backbone interact. energy: -0.924 local terms energy: -74.358797 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -120.624672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.624672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.624672 (E_RNA) where: Base-Base interactions energy: -46.101 where: short stacking energy: -46.101 Base-Backbone interact. energy: -0.051 local terms energy: -74.472763 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -11.339 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -138.029711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.029711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.029711 (E_RNA) where: Base-Base interactions energy: -79.425 where: short stacking energy: -32.974 Base-Backbone interact. energy: -0.141 local terms energy: -58.464140 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -9.612 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -97.218545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.218545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.218545 (E_RNA) where: Base-Base interactions energy: -46.574 where: short stacking energy: -41.350 Base-Backbone interact. energy: -0.151 local terms energy: -50.493075 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -7.826 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -1.375 tors. eta vs tors. theta energy: -5.813 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -89.010174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.010174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.010174 (E_RNA) where: Base-Base interactions energy: -35.903 where: short stacking energy: -26.661 Base-Backbone interact. energy: -0.203 local terms energy: -52.903499 where: bonds (distance) C4'-P energy: -8.382 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -82.150378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.150378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.150378 (E_RNA) where: Base-Base interactions energy: -24.706 where: short stacking energy: -23.570 Base-Backbone interact. energy: 3.042 local terms energy: -60.487025 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -86.841379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.841379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.841379 (E_RNA) where: Base-Base interactions energy: -25.384 where: short stacking energy: -15.045 Base-Backbone interact. energy: -0.047 local terms energy: -61.410530 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -258.037635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.037635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.037635 (E_RNA) where: Base-Base interactions energy: -163.270 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.002 local terms energy: -94.764801 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -25.358 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -241.346354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.346354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.346354 (E_RNA) where: Base-Base interactions energy: -158.836 where: short stacking energy: -71.343 Base-Backbone interact. energy: -0.742 local terms energy: -81.768199 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -235.558754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.558754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.558754 (E_RNA) where: Base-Base interactions energy: -150.204 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.059 local terms energy: -85.295248 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -19.837 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -190.567969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.567969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.567969 (E_RNA) where: Base-Base interactions energy: -113.805 where: short stacking energy: -42.911 Base-Backbone interact. energy: 0.285 local terms energy: -77.048094 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -138.260204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.260204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.260204 (E_RNA) where: Base-Base interactions energy: -63.753 where: short stacking energy: -47.362 Base-Backbone interact. energy: -0.147 local terms energy: -74.360013 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -14.657 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: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -112.666124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.666124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.666124 (E_RNA) where: Base-Base interactions energy: -63.085 where: short stacking energy: -39.497 Base-Backbone interact. energy: -0.164 local terms energy: -49.417182 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -99.655335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.655335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.655335 (E_RNA) where: Base-Base interactions energy: -48.072 where: short stacking energy: -43.588 Base-Backbone interact. energy: -0.237 local terms energy: -51.346796 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -1.728 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -102.568481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.568481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.568481 (E_RNA) where: Base-Base interactions energy: -40.125 where: short stacking energy: -36.930 Base-Backbone interact. energy: -0.171 local terms energy: -62.272734 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -5.641 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -85.789978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.789978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.789978 (E_RNA) where: Base-Base interactions energy: -25.077 where: short stacking energy: -25.077 Base-Backbone interact. energy: -0.092 local terms energy: -60.620278 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -86.706061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.706061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.706061 (E_RNA) where: Base-Base interactions energy: -31.328 where: short stacking energy: -31.328 Base-Backbone interact. energy: -0.248 local terms energy: -55.129663 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -4.982 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: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -259.908899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.908899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.908899 (E_RNA) where: Base-Base interactions energy: -167.613 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.210 local terms energy: -92.085853 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -23.759 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -243.190817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.190817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.190817 (E_RNA) where: Base-Base interactions energy: -163.281 where: short stacking energy: -67.176 Base-Backbone interact. energy: -0.425 local terms energy: -79.484800 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -16.691 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: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -216.804743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.804743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.804743 (E_RNA) where: Base-Base interactions energy: -131.320 where: short stacking energy: -64.723 Base-Backbone interact. energy: -0.302 local terms energy: -85.182686 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -228.097410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.097410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.097410 (E_RNA) where: Base-Base interactions energy: -152.185 where: short stacking energy: -70.041 Base-Backbone interact. energy: -0.205 local terms energy: -75.706979 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -102.929635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.929635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.929635 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -18.079 Base-Backbone interact. energy: -0.390 local terms energy: -61.483587 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -15.020 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -111.556381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.556381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.556381 (E_RNA) where: Base-Base interactions energy: -50.425 where: short stacking energy: -42.795 Base-Backbone interact. energy: -0.023 local terms energy: -61.109056 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -10.489 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: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -110.218825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.218825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.218825 (E_RNA) where: Base-Base interactions energy: -36.231 where: short stacking energy: -36.231 Base-Backbone interact. energy: -0.079 local terms energy: -73.909506 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -13.396 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -97.634039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.634039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.634039 (E_RNA) where: Base-Base interactions energy: -40.413 where: short stacking energy: -28.317 Base-Backbone interact. energy: -0.629 local terms energy: -56.591716 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -108.877108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.877108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.877108 (E_RNA) where: Base-Base interactions energy: -47.508 where: short stacking energy: -28.454 Base-Backbone interact. energy: -0.824 local terms energy: -60.544827 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -7.822 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -8.077 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -81.584044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.584044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.584044 (E_RNA) where: Base-Base interactions energy: -23.762 where: short stacking energy: -23.762 Base-Backbone interact. energy: -0.206 local terms energy: -57.616004 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -256.682679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.682679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.682679 (E_RNA) where: Base-Base interactions energy: -166.301 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.133 local terms energy: -90.248753 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -250.124734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.124734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.124734 (E_RNA) where: Base-Base interactions energy: -168.153 where: short stacking energy: -65.822 Base-Backbone interact. energy: -0.576 local terms energy: -81.395746 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -209.318333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.318333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.318333 (E_RNA) where: Base-Base interactions energy: -132.348 where: short stacking energy: -61.869 Base-Backbone interact. energy: -0.161 local terms energy: -76.809246 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -17.295 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: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -231.894033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.894033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.894033 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -64.082 Base-Backbone interact. energy: -0.026 local terms energy: -86.802102 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -20.134 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: 329 Temperature: 1.100000 Total energy: -122.683154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.683154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.683154 (E_RNA) where: Base-Base interactions energy: -59.017 where: short stacking energy: -30.964 Base-Backbone interact. energy: -0.415 local terms energy: -63.250822 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -104.425747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.425747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.425747 (E_RNA) where: Base-Base interactions energy: -38.859 where: short stacking energy: -33.958 Base-Backbone interact. energy: -0.060 local terms energy: -65.506687 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -4.286 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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -98.062842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.062842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.062842 (E_RNA) where: Base-Base interactions energy: -31.831 where: short stacking energy: -31.800 Base-Backbone interact. energy: -0.736 local terms energy: -65.495875 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -93.334057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.334057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.334057 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -19.651 Base-Backbone interact. energy: -0.200 local terms energy: -57.867477 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -90.349365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.349365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.349365 (E_RNA) where: Base-Base interactions energy: -35.386 where: short stacking energy: -27.081 Base-Backbone interact. energy: -0.040 local terms energy: -54.923368 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -0.382 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -82.862630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.862630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.862630 (E_RNA) where: Base-Base interactions energy: -18.319 where: short stacking energy: -19.104 Base-Backbone interact. energy: -0.159 local terms energy: -64.384249 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -252.774931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.774931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.774931 (E_RNA) where: Base-Base interactions energy: -168.361 where: short stacking energy: -60.752 Base-Backbone interact. energy: 0.225 local terms energy: -84.638908 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -17.025 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -253.110655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.110655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.110655 (E_RNA) where: Base-Base interactions energy: -164.700 where: short stacking energy: -79.184 Base-Backbone interact. energy: -0.056 local terms energy: -88.355445 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -25.484 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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -246.747127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.747127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.747127 (E_RNA) where: Base-Base interactions energy: -152.717 where: short stacking energy: -74.226 Base-Backbone interact. energy: -0.001 local terms energy: -94.028760 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -25.639 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -197.193632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.193632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.193632 (E_RNA) where: Base-Base interactions energy: -128.487 where: short stacking energy: -48.317 Base-Backbone interact. energy: -0.187 local terms energy: -68.519394 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -15.227 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: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -117.887446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.887446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.887446 (E_RNA) where: Base-Base interactions energy: -46.421 where: short stacking energy: -46.421 Base-Backbone interact. energy: -0.029 local terms energy: -71.437837 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -102.077502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.077502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.077502 (E_RNA) where: Base-Base interactions energy: -40.887 where: short stacking energy: -23.922 Base-Backbone interact. energy: 0.199 local terms energy: -61.389371 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -94.201739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.201739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.201739 (E_RNA) where: Base-Base interactions energy: -27.105 where: short stacking energy: -27.105 Base-Backbone interact. energy: -0.445 local terms energy: -66.651472 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -93.073177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.073177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.073177 (E_RNA) where: Base-Base interactions energy: -31.560 where: short stacking energy: -22.309 Base-Backbone interact. energy: 0.587 local terms energy: -62.100850 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -11.450 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -81.191471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.191471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.191471 (E_RNA) where: Base-Base interactions energy: -24.389 where: short stacking energy: -19.782 Base-Backbone interact. energy: -0.032 local terms energy: -56.770870 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -2.811 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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -73.502284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.502284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.502284 (E_RNA) where: Base-Base interactions energy: -13.826 where: short stacking energy: -13.826 Base-Backbone interact. energy: -0.620 local terms energy: -59.056038 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -1.689 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -249.358372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.358372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.358372 (E_RNA) where: Base-Base interactions energy: -167.419 where: short stacking energy: -58.559 Base-Backbone interact. energy: -0.535 local terms energy: -81.404807 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -248.923530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.923530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.923530 (E_RNA) where: Base-Base interactions energy: -159.190 where: short stacking energy: -74.634 Base-Backbone interact. energy: -0.007 local terms energy: -89.726133 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -246.673193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.673193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.673193 (E_RNA) where: Base-Base interactions energy: -158.428 where: short stacking energy: -71.746 Base-Backbone interact. energy: 1.046 local terms energy: -89.290739 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -204.999332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.999332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.999332 (E_RNA) where: Base-Base interactions energy: -119.700 where: short stacking energy: -54.579 Base-Backbone interact. energy: -0.062 local terms energy: -85.236837 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -15.709 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -110.284846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.284846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.284846 (E_RNA) where: Base-Base interactions energy: -45.100 where: short stacking energy: -37.260 Base-Backbone interact. energy: 2.396 local terms energy: -67.581008 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -96.427795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.427795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.427795 (E_RNA) where: Base-Base interactions energy: -35.448 where: short stacking energy: -24.679 Base-Backbone interact. energy: -0.715 local terms energy: -60.264747 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -92.613994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.613994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.613994 (E_RNA) where: Base-Base interactions energy: -27.691 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.975 local terms energy: -63.947759 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -84.068431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.068431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.068431 (E_RNA) where: Base-Base interactions energy: -26.882 where: short stacking energy: -18.180 Base-Backbone interact. energy: -0.222 local terms energy: -56.964356 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: 1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -82.184150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.184150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.184150 (E_RNA) where: Base-Base interactions energy: -29.273 where: short stacking energy: -29.273 Base-Backbone interact. energy: -0.405 local terms energy: -52.505886 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: 2.387 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -82.255612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.255612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.255612 (E_RNA) where: Base-Base interactions energy: -36.681 where: short stacking energy: -23.666 Base-Backbone interact. energy: 0.636 local terms energy: -46.210920 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -257.435594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.435594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.435594 (E_RNA) where: Base-Base interactions energy: -171.955 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.021 local terms energy: -85.459203 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -25.111 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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -237.117851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.117851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.117851 (E_RNA) where: Base-Base interactions energy: -153.793 where: short stacking energy: -59.064 Base-Backbone interact. energy: -1.499 local terms energy: -81.825942 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -11.168 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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -209.155843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.155843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.155843 (E_RNA) where: Base-Base interactions energy: -123.675 where: short stacking energy: -68.058 Base-Backbone interact. energy: -0.021 local terms energy: -85.460764 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -18.701 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -235.814262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.814262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.814262 (E_RNA) where: Base-Base interactions energy: -148.207 where: short stacking energy: -70.952 Base-Backbone interact. energy: -0.004 local terms energy: -87.603756 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -122.906289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.906289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.906289 (E_RNA) where: Base-Base interactions energy: -51.876 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.001 local terms energy: -71.028625 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -8.298 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -93.867426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.867426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.867426 (E_RNA) where: Base-Base interactions energy: -35.520 where: short stacking energy: -28.139 Base-Backbone interact. energy: -0.163 local terms energy: -58.183909 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -104.081911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.081911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.081911 (E_RNA) where: Base-Base interactions energy: -43.174 where: short stacking energy: -34.291 Base-Backbone interact. energy: 0.381 local terms energy: -61.289461 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -101.590321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.590321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.590321 (E_RNA) where: Base-Base interactions energy: -41.030 where: short stacking energy: -31.895 Base-Backbone interact. energy: -0.034 local terms energy: -60.526108 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -5.498 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -85.077605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.077605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.077605 (E_RNA) where: Base-Base interactions energy: -37.369 where: short stacking energy: -25.924 Base-Backbone interact. energy: -0.357 local terms energy: -47.351680 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: 0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -81.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.355250 (E_RNA) where: Base-Base interactions energy: -23.782 where: short stacking energy: -21.663 Base-Backbone interact. energy: -0.137 local terms energy: -57.436379 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -0.493 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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -261.406481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.406481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.406481 (E_RNA) where: Base-Base interactions energy: -169.096 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.016 local terms energy: -92.295113 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -231.915260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.915260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.915260 (E_RNA) where: Base-Base interactions energy: -154.045 where: short stacking energy: -60.354 Base-Backbone interact. energy: -0.222 local terms energy: -77.648649 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -222.229257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.229257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.229257 (E_RNA) where: Base-Base interactions energy: -144.310 where: short stacking energy: -70.236 Base-Backbone interact. energy: -0.017 local terms energy: -77.901867 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -15.872 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -246.373555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.373555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.373555 (E_RNA) where: Base-Base interactions energy: -154.993 where: short stacking energy: -67.114 Base-Backbone interact. energy: -0.983 local terms energy: -90.397824 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -107.784248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.784248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.784248 (E_RNA) where: Base-Base interactions energy: -39.402 where: short stacking energy: -39.402 Base-Backbone interact. energy: 0.960 local terms energy: -69.342218 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -114.094729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.094729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.094729 (E_RNA) where: Base-Base interactions energy: -58.100 where: short stacking energy: -37.100 Base-Backbone interact. energy: -0.058 local terms energy: -55.936637 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -3.863 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: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -100.539318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.539318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.539318 (E_RNA) where: Base-Base interactions energy: -35.586 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.289 local terms energy: -64.664046 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -2.950 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -86.224267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.224267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.224267 (E_RNA) where: Base-Base interactions energy: -30.140 where: short stacking energy: -28.014 Base-Backbone interact. energy: -1.448 local terms energy: -54.636435 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -3.612 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: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -92.828828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.828828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.828828 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -32.620 Base-Backbone interact. energy: 0.016 local terms energy: -60.051407 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -4.440 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -79.897686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.897686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.897686 (E_RNA) where: Base-Base interactions energy: -32.015 where: short stacking energy: -32.076 Base-Backbone interact. energy: -0.047 local terms energy: -47.835842 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -1.598 tors. eta vs tors. theta energy: -6.168 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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -255.096708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.096708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.096708 (E_RNA) where: Base-Base interactions energy: -168.549 where: short stacking energy: -78.391 Base-Backbone interact. energy: -0.470 local terms energy: -86.077039 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -21.943 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -229.096025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.096025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.096025 (E_RNA) where: Base-Base interactions energy: -150.758 where: short stacking energy: -63.847 Base-Backbone interact. energy: -0.346 local terms energy: -77.992217 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -17.013 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -249.463776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.463776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.463776 (E_RNA) where: Base-Base interactions energy: -158.875 where: short stacking energy: -80.691 Base-Backbone interact. energy: -0.011 local terms energy: -90.577887 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -209.735951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.735951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.735951 (E_RNA) where: Base-Base interactions energy: -137.852 where: short stacking energy: -53.938 Base-Backbone interact. energy: -0.098 local terms energy: -71.786301 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -13.863 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -105.680825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.680825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.680825 (E_RNA) where: Base-Base interactions energy: -40.351 where: short stacking energy: -40.351 Base-Backbone interact. energy: -0.086 local terms energy: -65.243140 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -92.362480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.362480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.362480 (E_RNA) where: Base-Base interactions energy: -35.373 where: short stacking energy: -22.977 Base-Backbone interact. energy: 0.666 local terms energy: -57.654560 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -11.061 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -0.964 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: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -100.229180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.229180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.229180 (E_RNA) where: Base-Base interactions energy: -48.508 where: short stacking energy: -25.812 Base-Backbone interact. energy: 2.132 local terms energy: -53.853151 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -95.219922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.219922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.219922 (E_RNA) where: Base-Base interactions energy: -31.560 where: short stacking energy: -30.023 Base-Backbone interact. energy: 0.075 local terms energy: -63.734943 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -92.889355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.889355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.889355 (E_RNA) where: Base-Base interactions energy: -31.151 where: short stacking energy: -31.151 Base-Backbone interact. energy: -0.170 local terms energy: -61.568233 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -87.709012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.709012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.709012 (E_RNA) where: Base-Base interactions energy: -33.180 where: short stacking energy: -32.507 Base-Backbone interact. energy: -0.933 local terms energy: -53.596136 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -1.173 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -257.225868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.225868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.225868 (E_RNA) where: Base-Base interactions energy: -167.311 where: short stacking energy: -80.355 Base-Backbone interact. energy: -0.019 local terms energy: -89.896488 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -24.944 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: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -255.569684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.569684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.569684 (E_RNA) where: Base-Base interactions energy: -170.553 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.480 local terms energy: -84.536547 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -218.475901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.475901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.475901 (E_RNA) where: Base-Base interactions energy: -137.026 where: short stacking energy: -61.966 Base-Backbone interact. energy: 0.393 local terms energy: -81.842850 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -197.538833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.538833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.538833 (E_RNA) where: Base-Base interactions energy: -119.108 where: short stacking energy: -67.440 Base-Backbone interact. energy: -0.010 local terms energy: -78.420742 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -117.384909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.384909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.384909 (E_RNA) where: Base-Base interactions energy: -57.800 where: short stacking energy: -25.097 Base-Backbone interact. energy: -0.147 local terms energy: -59.438576 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -7.673 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -119.086043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.086043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.086043 (E_RNA) where: Base-Base interactions energy: -60.500 where: short stacking energy: -28.002 Base-Backbone interact. energy: -0.187 local terms energy: -58.399384 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: 1.889 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -97.741860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.741860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.741860 (E_RNA) where: Base-Base interactions energy: -34.054 where: short stacking energy: -27.416 Base-Backbone interact. energy: -0.156 local terms energy: -63.531674 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -85.785277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.785277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.785277 (E_RNA) where: Base-Base interactions energy: -33.857 where: short stacking energy: -24.491 Base-Backbone interact. energy: -0.125 local terms energy: -51.803375 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: -3.085 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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -84.527437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.527437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.527437 (E_RNA) where: Base-Base interactions energy: -28.086 where: short stacking energy: -25.065 Base-Backbone interact. energy: 2.578 local terms energy: -59.018560 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -1.687 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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -84.589717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.589717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.589717 (E_RNA) where: Base-Base interactions energy: -33.901 where: short stacking energy: -28.019 Base-Backbone interact. energy: -0.691 local terms energy: -49.997393 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -4.358 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: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -258.116254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.116254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.116254 (E_RNA) where: Base-Base interactions energy: -170.824 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.017 local terms energy: -87.275307 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -254.468385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.468385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.468385 (E_RNA) where: Base-Base interactions energy: -157.672 where: short stacking energy: -70.001 Base-Backbone interact. energy: 0.284 local terms energy: -97.081080 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -224.257065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.257065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.257065 (E_RNA) where: Base-Base interactions energy: -137.879 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.612 local terms energy: -85.765520 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -18.707 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -204.888833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.888833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.888833 (E_RNA) where: Base-Base interactions energy: -125.338 where: short stacking energy: -56.630 Base-Backbone interact. energy: 1.006 local terms energy: -80.556942 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -127.552103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.552103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.552103 (E_RNA) where: Base-Base interactions energy: -64.998 where: short stacking energy: -28.347 Base-Backbone interact. energy: -0.089 local terms energy: -62.465055 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -154.040832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.040832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.040832 (E_RNA) where: Base-Base interactions energy: -88.381 where: short stacking energy: -46.997 Base-Backbone interact. energy: 0.109 local terms energy: -65.768984 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -0.601 tors. eta vs tors. theta energy: -14.928 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: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -111.222531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.222531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.222531 (E_RNA) where: Base-Base interactions energy: -48.197 where: short stacking energy: -34.380 Base-Backbone interact. energy: -0.197 local terms energy: -62.827657 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -2.808 tors. eta vs tors. theta energy: -9.229 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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -90.478681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.478681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.478681 (E_RNA) where: Base-Base interactions energy: -32.391 where: short stacking energy: -28.427 Base-Backbone interact. energy: -0.389 local terms energy: -57.699149 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -84.239246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.239246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.239246 (E_RNA) where: Base-Base interactions energy: -26.074 where: short stacking energy: -25.132 Base-Backbone interact. energy: -0.002 local terms energy: -58.163071 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -81.333318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.333318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.333318 (E_RNA) where: Base-Base interactions energy: -21.471 where: short stacking energy: -12.420 Base-Backbone interact. energy: -0.505 local terms energy: -59.356620 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -258.602234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.602234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.602234 (E_RNA) where: Base-Base interactions energy: -164.089 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.025 local terms energy: -94.488200 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -27.555 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -252.272574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.272574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.272574 (E_RNA) where: Base-Base interactions energy: -161.257 where: short stacking energy: -72.245 Base-Backbone interact. energy: -0.634 local terms energy: -90.381582 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -25.070 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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -215.877663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.877663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.877663 (E_RNA) where: Base-Base interactions energy: -137.799 where: short stacking energy: -57.988 Base-Backbone interact. energy: -0.419 local terms energy: -77.659547 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -184.343537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.343537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.343537 (E_RNA) where: Base-Base interactions energy: -113.054 where: short stacking energy: -56.401 Base-Backbone interact. energy: 0.707 local terms energy: -71.995645 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -108.244844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.244844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.244844 (E_RNA) where: Base-Base interactions energy: -45.333 where: short stacking energy: -38.357 Base-Backbone interact. energy: -0.139 local terms energy: -62.773141 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -109.763486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.763486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.763486 (E_RNA) where: Base-Base interactions energy: -54.598 where: short stacking energy: -41.189 Base-Backbone interact. energy: -0.068 local terms energy: -55.097525 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -10.015 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -136.041212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.041212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.041212 (E_RNA) where: Base-Base interactions energy: -63.407 where: short stacking energy: -39.155 Base-Backbone interact. energy: -0.557 local terms energy: -72.076635 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -91.688130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.688130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.688130 (E_RNA) where: Base-Base interactions energy: -36.233 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.110 local terms energy: -55.344698 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -82.113618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.113618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.113618 (E_RNA) where: Base-Base interactions energy: -29.079 where: short stacking energy: -18.925 Base-Backbone interact. energy: 2.254 local terms energy: -55.287826 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -1.763 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -88.169366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.169366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.169366 (E_RNA) where: Base-Base interactions energy: -27.705 where: short stacking energy: -26.025 Base-Backbone interact. energy: -0.237 local terms energy: -60.227595 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -246.195572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.195572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.195572 (E_RNA) where: Base-Base interactions energy: -160.514 where: short stacking energy: -74.263 Base-Backbone interact. energy: -1.081 local terms energy: -84.600598 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -22.488 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -250.222977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.222977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.222977 (E_RNA) where: Base-Base interactions energy: -162.365 where: short stacking energy: -79.741 Base-Backbone interact. energy: -0.025 local terms energy: -87.832734 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -23.423 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -200.852470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.852470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.852470 (E_RNA) where: Base-Base interactions energy: -124.145 where: short stacking energy: -54.636 Base-Backbone interact. energy: -0.086 local terms energy: -76.621972 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -10.694 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -223.828057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.828057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.828057 (E_RNA) where: Base-Base interactions energy: -135.437 where: short stacking energy: -62.033 Base-Backbone interact. energy: -0.009 local terms energy: -88.381549 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -121.130313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.130313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.130313 (E_RNA) where: Base-Base interactions energy: -46.841 where: short stacking energy: -46.841 Base-Backbone interact. energy: -0.021 local terms energy: -74.267879 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -9.612 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: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -106.360564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.360564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.360564 (E_RNA) where: Base-Base interactions energy: -48.094 where: short stacking energy: -36.445 Base-Backbone interact. energy: -0.009 local terms energy: -58.257309 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -0.281 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -99.389413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.389413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.389413 (E_RNA) where: Base-Base interactions energy: -42.652 where: short stacking energy: -28.940 Base-Backbone interact. energy: -0.304 local terms energy: -56.432734 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -87.940068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.940068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.940068 (E_RNA) where: Base-Base interactions energy: -23.357 where: short stacking energy: -23.357 Base-Backbone interact. energy: -0.586 local terms energy: -63.997516 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -3.555 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: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -93.994338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.994338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.994338 (E_RNA) where: Base-Base interactions energy: -32.523 where: short stacking energy: -33.797 Base-Backbone interact. energy: -0.209 local terms energy: -61.263105 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -82.250935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.250935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.250935 (E_RNA) where: Base-Base interactions energy: -37.361 where: short stacking energy: -17.435 Base-Backbone interact. energy: 0.381 local terms energy: -45.271358 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: 7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -255.719568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.719568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.719568 (E_RNA) where: Base-Base interactions energy: -164.250 where: short stacking energy: -75.178 Base-Backbone interact. energy: -0.042 local terms energy: -91.427490 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -24.925 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -248.376308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.376308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.376308 (E_RNA) where: Base-Base interactions energy: -159.620 where: short stacking energy: -76.829 Base-Backbone interact. energy: -0.013 local terms energy: -88.742490 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -203.600936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.600936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.600936 (E_RNA) where: Base-Base interactions energy: -126.676 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.572 local terms energy: -76.353192 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -229.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.036328 (E_RNA) where: Base-Base interactions energy: -146.434 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.001 local terms energy: -82.601264 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -23.545 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: 339 Temperature: 1.100000 Total energy: -119.540360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.540360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.540360 (E_RNA) where: Base-Base interactions energy: -44.040 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.454 local terms energy: -75.046091 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -108.754887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.754887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.754887 (E_RNA) where: Base-Base interactions energy: -38.303 where: short stacking energy: -37.541 Base-Backbone interact. energy: -0.027 local terms energy: -70.424962 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -101.867373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.867373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.867373 (E_RNA) where: Base-Base interactions energy: -34.851 where: short stacking energy: -30.389 Base-Backbone interact. energy: -0.767 local terms energy: -66.249757 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -96.341053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.341053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.341053 (E_RNA) where: Base-Base interactions energy: -35.635 where: short stacking energy: -22.001 Base-Backbone interact. energy: -0.286 local terms energy: -60.420008 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -99.665121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.665121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.665121 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -29.922 Base-Backbone interact. energy: 0.344 local terms energy: -53.009295 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: 2.498 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: 339 Temperature: 1.350000 Total energy: -88.634225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.634225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.634225 (E_RNA) where: Base-Base interactions energy: -32.950 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.086 local terms energy: -55.598496 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -252.891719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.891719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.891719 (E_RNA) where: Base-Base interactions energy: -162.345 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.004 local terms energy: -90.542648 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -22.400 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -252.401623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.401623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.401623 (E_RNA) where: Base-Base interactions energy: -162.030 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.013 local terms energy: -90.359422 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -11.814 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -227.387094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.387094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.387094 (E_RNA) where: Base-Base interactions energy: -137.616 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.564 local terms energy: -89.207020 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -24.174 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: 340 Temperature: 1.050000 Total energy: -206.764010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.764010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.764010 (E_RNA) where: Base-Base interactions energy: -129.911 where: short stacking energy: -62.555 Base-Backbone interact. energy: -0.013 local terms energy: -76.839732 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -108.694630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.694630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.694630 (E_RNA) where: Base-Base interactions energy: -60.038 where: short stacking energy: -35.850 Base-Backbone interact. energy: -0.345 local terms energy: -48.312311 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -110.086639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.086639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.086639 (E_RNA) where: Base-Base interactions energy: -44.881 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.024 local terms energy: -65.181272 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -2.159 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -105.468702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.468702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.468702 (E_RNA) where: Base-Base interactions energy: -36.336 where: short stacking energy: -31.362 Base-Backbone interact. energy: -0.077 local terms energy: -69.056682 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -92.033930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.033930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.033930 (E_RNA) where: Base-Base interactions energy: -37.337 where: short stacking energy: -23.405 Base-Backbone interact. energy: -0.791 local terms energy: -53.905877 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -84.314431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.314431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.314431 (E_RNA) where: Base-Base interactions energy: -28.507 where: short stacking energy: -20.983 Base-Backbone interact. energy: -0.530 local terms energy: -55.277981 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: 0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -78.605860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.605860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.605860 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -31.078 Base-Backbone interact. energy: 0.572 local terms energy: -44.997543 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -2.310 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -259.278018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.278018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.278018 (E_RNA) where: Base-Base interactions energy: -163.656 where: short stacking energy: -77.517 Base-Backbone interact. energy: -0.241 local terms energy: -95.381876 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -25.362 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -249.439967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.439967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.439967 (E_RNA) where: Base-Base interactions energy: -165.311 where: short stacking energy: -78.441 Base-Backbone interact. energy: -0.029 local terms energy: -84.100382 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -227.324300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.324300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.324300 (E_RNA) where: Base-Base interactions energy: -141.829 where: short stacking energy: -64.937 Base-Backbone interact. energy: -0.717 local terms energy: -84.778268 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -190.345530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.345530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.345530 (E_RNA) where: Base-Base interactions energy: -114.721 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.045 local terms energy: -75.579116 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -149.501313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.501313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.501313 (E_RNA) where: Base-Base interactions energy: -90.428 where: short stacking energy: -38.151 Base-Backbone interact. energy: -0.853 local terms energy: -58.220714 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -0.455 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -97.638032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.638032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.638032 (E_RNA) where: Base-Base interactions energy: -37.550 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.034 local terms energy: -60.054353 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -3.228 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: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -103.272963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.272963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.272963 (E_RNA) where: Base-Base interactions energy: -46.473 where: short stacking energy: -33.818 Base-Backbone interact. energy: -0.309 local terms energy: -56.490889 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -4.162 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -98.655970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.655970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.655970 (E_RNA) where: Base-Base interactions energy: -41.310 where: short stacking energy: -34.792 Base-Backbone interact. energy: 2.037 local terms energy: -59.383421 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -80.965047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.965047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.965047 (E_RNA) where: Base-Base interactions energy: -24.796 where: short stacking energy: -22.652 Base-Backbone interact. energy: 0.226 local terms energy: -56.394917 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -79.966025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.966025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.966025 (E_RNA) where: Base-Base interactions energy: -30.012 where: short stacking energy: -30.012 Base-Backbone interact. energy: 0.892 local terms energy: -50.846271 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -1.735 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: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -262.712461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.712461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.712461 (E_RNA) where: Base-Base interactions energy: -166.173 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.018 local terms energy: -96.521630 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -240.363090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.363090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.363090 (E_RNA) where: Base-Base interactions energy: -153.063 where: short stacking energy: -71.971 Base-Backbone interact. energy: -0.013 local terms energy: -87.286807 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -225.393754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.393754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.393754 (E_RNA) where: Base-Base interactions energy: -150.161 where: short stacking energy: -55.968 Base-Backbone interact. energy: -0.088 local terms energy: -75.144055 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -189.361660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.361660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.361660 (E_RNA) where: Base-Base interactions energy: -113.801 where: short stacking energy: -48.484 Base-Backbone interact. energy: 1.823 local terms energy: -77.383227 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -10.935 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -106.297419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.297419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.297419 (E_RNA) where: Base-Base interactions energy: -46.488 where: short stacking energy: -37.181 Base-Backbone interact. energy: 0.601 local terms energy: -60.410127 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -156.118795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.118795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.118795 (E_RNA) where: Base-Base interactions energy: -83.777 where: short stacking energy: -48.430 Base-Backbone interact. energy: -0.208 local terms energy: -72.133219 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -12.914 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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -93.301559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.301559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.301559 (E_RNA) where: Base-Base interactions energy: -25.510 where: short stacking energy: -24.405 Base-Backbone interact. energy: 0.209 local terms energy: -68.000704 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -8.344 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -89.987267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.987267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.987267 (E_RNA) where: Base-Base interactions energy: -42.336 where: short stacking energy: -27.848 Base-Backbone interact. energy: -0.365 local terms energy: -47.285960 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -1.579 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -83.718615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.718615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.718615 (E_RNA) where: Base-Base interactions energy: -27.461 where: short stacking energy: -26.695 Base-Backbone interact. energy: -0.351 local terms energy: -55.906458 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -0.417 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -83.663815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.663815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.663815 (E_RNA) where: Base-Base interactions energy: -28.985 where: short stacking energy: -23.178 Base-Backbone interact. energy: -0.382 local terms energy: -54.296643 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: 2.730 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: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -260.314268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.314268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.314268 (E_RNA) where: Base-Base interactions energy: -162.667 where: short stacking energy: -80.523 Base-Backbone interact. energy: -0.306 local terms energy: -97.341434 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -25.833 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -229.856967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.856967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.856967 (E_RNA) where: Base-Base interactions energy: -144.880 where: short stacking energy: -69.753 Base-Backbone interact. energy: -0.226 local terms energy: -84.750401 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -17.395 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -232.411907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.411907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.411907 (E_RNA) where: Base-Base interactions energy: -156.208 where: short stacking energy: -73.073 Base-Backbone interact. energy: -0.006 local terms energy: -76.197966 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -9.400 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -199.258565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.258565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.258565 (E_RNA) where: Base-Base interactions energy: -112.091 where: short stacking energy: -56.144 Base-Backbone interact. energy: 1.551 local terms energy: -88.717915 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -111.139771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.139771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.139771 (E_RNA) where: Base-Base interactions energy: -55.523 where: short stacking energy: -45.931 Base-Backbone interact. energy: 1.369 local terms energy: -56.986256 where: bonds (distance) C4'-P energy: -8.482 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -9.619 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -116.561636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.561636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.561636 (E_RNA) where: Base-Base interactions energy: -51.895 where: short stacking energy: -31.415 Base-Backbone interact. energy: -0.183 local terms energy: -64.483995 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -128.801824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.801824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.801824 (E_RNA) where: Base-Base interactions energy: -71.052 where: short stacking energy: -34.636 Base-Backbone interact. energy: -0.045 local terms energy: -57.704367 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -3.242 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -89.565451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.565451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.565451 (E_RNA) where: Base-Base interactions energy: -27.931 where: short stacking energy: -17.917 Base-Backbone interact. energy: -0.624 local terms energy: -61.010060 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: 2.689 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: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -102.917088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.917088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.917088 (E_RNA) where: Base-Base interactions energy: -43.343 where: short stacking energy: -35.217 Base-Backbone interact. energy: -0.145 local terms energy: -59.428515 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -6.436 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -81.132002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.132002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.132002 (E_RNA) where: Base-Base interactions energy: -27.925 where: short stacking energy: -23.124 Base-Backbone interact. energy: -0.138 local terms energy: -53.069369 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -239.442127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.442127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.442127 (E_RNA) where: Base-Base interactions energy: -151.037 where: short stacking energy: -64.040 Base-Backbone interact. energy: -0.078 local terms energy: -88.326946 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -18.456 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -250.285313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.285313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.285313 (E_RNA) where: Base-Base interactions energy: -169.869 where: short stacking energy: -71.511 Base-Backbone interact. energy: -0.012 local terms energy: -80.404148 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -22.054 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -236.409783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.409783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.409783 (E_RNA) where: Base-Base interactions energy: -159.298 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.022 local terms energy: -77.090561 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -21.264 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: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -195.839867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.839867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.839867 (E_RNA) where: Base-Base interactions energy: -115.607 where: short stacking energy: -50.990 Base-Backbone interact. energy: -0.497 local terms energy: -79.735930 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -114.301512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.301512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.301512 (E_RNA) where: Base-Base interactions energy: -60.228 where: short stacking energy: -36.892 Base-Backbone interact. energy: -0.039 local terms energy: -54.034173 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -4.255 tors. eta vs tors. theta energy: -6.635 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: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -102.887448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.887448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.887448 (E_RNA) where: Base-Base interactions energy: -35.404 where: short stacking energy: -33.272 Base-Backbone interact. energy: -0.732 local terms energy: -66.751550 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -100.703815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.703815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.703815 (E_RNA) where: Base-Base interactions energy: -56.261 where: short stacking energy: -30.278 Base-Backbone interact. energy: -0.292 local terms energy: -44.150571 where: bonds (distance) C4'-P energy: -7.678 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -6.445 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -90.531656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.531656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.531656 (E_RNA) where: Base-Base interactions energy: -35.998 where: short stacking energy: -29.725 Base-Backbone interact. energy: 1.231 local terms energy: -55.764565 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -86.228397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.228397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.228397 (E_RNA) where: Base-Base interactions energy: -28.586 where: short stacking energy: -28.586 Base-Backbone interact. energy: -0.100 local terms energy: -57.542099 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -11.431 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: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -88.484791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.484791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.484791 (E_RNA) where: Base-Base interactions energy: -31.114 where: short stacking energy: -22.921 Base-Backbone interact. energy: -0.271 local terms energy: -57.099394 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -243.127323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.127323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.127323 (E_RNA) where: Base-Base interactions energy: -159.901 where: short stacking energy: -61.819 Base-Backbone interact. energy: -0.112 local terms energy: -83.113983 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -18.882 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -244.853791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.853791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.853791 (E_RNA) where: Base-Base interactions energy: -157.456 where: short stacking energy: -74.154 Base-Backbone interact. energy: -0.010 local terms energy: -87.388091 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -242.279204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.279204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.279204 (E_RNA) where: Base-Base interactions energy: -163.530 where: short stacking energy: -74.657 Base-Backbone interact. energy: -0.003 local terms energy: -78.746193 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -193.849722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.849722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.849722 (E_RNA) where: Base-Base interactions energy: -113.560 where: short stacking energy: -53.405 Base-Backbone interact. energy: 0.300 local terms energy: -80.589780 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -126.556589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.556589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.556589 (E_RNA) where: Base-Base interactions energy: -63.643 where: short stacking energy: -41.375 Base-Backbone interact. energy: 0.785 local terms energy: -63.698641 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -7.506 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: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -102.251500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.251500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.251500 (E_RNA) where: Base-Base interactions energy: -41.928 where: short stacking energy: -25.490 Base-Backbone interact. energy: -0.041 local terms energy: -60.283034 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -9.824 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: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -98.840649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.840649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.840649 (E_RNA) where: Base-Base interactions energy: -39.165 where: short stacking energy: -29.511 Base-Backbone interact. energy: 0.132 local terms energy: -59.807806 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -100.525884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.525884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.525884 (E_RNA) where: Base-Base interactions energy: -39.634 where: short stacking energy: -30.499 Base-Backbone interact. energy: -0.145 local terms energy: -60.747063 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -88.849399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.849399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.849399 (E_RNA) where: Base-Base interactions energy: -27.667 where: short stacking energy: -14.366 Base-Backbone interact. energy: -0.087 local terms energy: -61.095631 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: 1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -80.375245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.375245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.375245 (E_RNA) where: Base-Base interactions energy: -24.060 where: short stacking energy: -23.373 Base-Backbone interact. energy: -0.177 local terms energy: -56.138599 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -7.778 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -245.004008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.004008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.004008 (E_RNA) where: Base-Base interactions energy: -156.698 where: short stacking energy: -70.032 Base-Backbone interact. energy: -0.191 local terms energy: -88.115307 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -242.390744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.390744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.390744 (E_RNA) where: Base-Base interactions energy: -163.212 where: short stacking energy: -61.843 Base-Backbone interact. energy: 0.293 local terms energy: -79.470821 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -241.325295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.325295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.325295 (E_RNA) where: Base-Base interactions energy: -156.146 where: short stacking energy: -75.503 Base-Backbone interact. energy: 0.124 local terms energy: -85.303717 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -188.333210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.333210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.333210 (E_RNA) where: Base-Base interactions energy: -104.061 where: short stacking energy: -54.225 Base-Backbone interact. energy: -0.002 local terms energy: -84.269291 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -111.940473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.940473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.940473 (E_RNA) where: Base-Base interactions energy: -56.004 where: short stacking energy: -44.520 Base-Backbone interact. energy: -0.971 local terms energy: -54.965279 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -110.822611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.822611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.822611 (E_RNA) where: Base-Base interactions energy: -55.808 where: short stacking energy: -47.741 Base-Backbone interact. energy: -0.160 local terms energy: -54.855472 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -3.784 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: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -104.801484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.801484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.801484 (E_RNA) where: Base-Base interactions energy: -44.341 where: short stacking energy: -38.565 Base-Backbone interact. energy: 0.983 local terms energy: -61.442851 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -90.482643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.482643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.482643 (E_RNA) where: Base-Base interactions energy: -30.554 where: short stacking energy: -28.555 Base-Backbone interact. energy: -0.125 local terms energy: -59.804475 where: bonds (distance) C4'-P energy: -9.368 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -2.597 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -81.371039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.371039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.371039 (E_RNA) where: Base-Base interactions energy: -27.788 where: short stacking energy: -24.711 Base-Backbone interact. energy: -0.516 local terms energy: -53.067744 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: 3.540 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: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -81.427428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.427428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.427428 (E_RNA) where: Base-Base interactions energy: -30.737 where: short stacking energy: -24.687 Base-Backbone interact. energy: 0.599 local terms energy: -51.289467 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -247.352654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.352654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.352654 (E_RNA) where: Base-Base interactions energy: -167.686 where: short stacking energy: -73.327 Base-Backbone interact. energy: -0.187 local terms energy: -79.480345 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -247.482693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.482693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.482693 (E_RNA) where: Base-Base interactions energy: -157.883 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.015 local terms energy: -89.584103 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -229.659466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.659466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.659466 (E_RNA) where: Base-Base interactions energy: -150.664 where: short stacking energy: -56.420 Base-Backbone interact. energy: -0.908 local terms energy: -78.087731 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -197.122797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.122797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.122797 (E_RNA) where: Base-Base interactions energy: -120.501 where: short stacking energy: -63.383 Base-Backbone interact. energy: -0.008 local terms energy: -76.613991 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -127.679980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.679980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.679980 (E_RNA) where: Base-Base interactions energy: -54.347 where: short stacking energy: -51.359 Base-Backbone interact. energy: -0.321 local terms energy: -73.011840 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -11.620 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -102.199930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.199930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.199930 (E_RNA) where: Base-Base interactions energy: -48.372 where: short stacking energy: -36.439 Base-Backbone interact. energy: 0.508 local terms energy: -54.335882 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -2.055 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: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -107.548424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.548424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.548424 (E_RNA) where: Base-Base interactions energy: -45.448 where: short stacking energy: -33.155 Base-Backbone interact. energy: 0.176 local terms energy: -62.276076 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -97.239765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.239765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.239765 (E_RNA) where: Base-Base interactions energy: -39.477 where: short stacking energy: -31.620 Base-Backbone interact. energy: -0.195 local terms energy: -57.566999 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -8.451 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -83.019378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.019378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.019378 (E_RNA) where: Base-Base interactions energy: -27.699 where: short stacking energy: -23.431 Base-Backbone interact. energy: -0.096 local terms energy: -55.224147 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: 1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -76.041785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.041785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.041785 (E_RNA) where: Base-Base interactions energy: -24.637 where: short stacking energy: -24.592 Base-Backbone interact. energy: -0.191 local terms energy: -51.213558 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -250.878519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.878519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.878519 (E_RNA) where: Base-Base interactions energy: -163.607 where: short stacking energy: -75.277 Base-Backbone interact. energy: -0.045 local terms energy: -87.226997 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -246.208444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.208444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.208444 (E_RNA) where: Base-Base interactions energy: -151.161 where: short stacking energy: -73.272 Base-Backbone interact. energy: -0.003 local terms energy: -95.043864 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.573 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: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -232.405479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.405479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.405479 (E_RNA) where: Base-Base interactions energy: -144.462 where: short stacking energy: -67.277 Base-Backbone interact. energy: -0.045 local terms energy: -87.898658 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -189.106365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.106365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.106365 (E_RNA) where: Base-Base interactions energy: -110.019 where: short stacking energy: -47.529 Base-Backbone interact. energy: -0.180 local terms energy: -78.907978 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -16.894 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -117.834913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.834913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.834913 (E_RNA) where: Base-Base interactions energy: -52.639 where: short stacking energy: -38.467 Base-Backbone interact. energy: -0.403 local terms energy: -64.792918 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -100.824624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.824624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.824624 (E_RNA) where: Base-Base interactions energy: -39.560 where: short stacking energy: -30.883 Base-Backbone interact. energy: -0.223 local terms energy: -61.041685 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -9.775 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: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -99.931575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.931575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.931575 (E_RNA) where: Base-Base interactions energy: -52.893 where: short stacking energy: -31.086 Base-Backbone interact. energy: -0.904 local terms energy: -46.134430 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: 0.808 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -100.886208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.886208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.886208 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.201 local terms energy: -62.137588 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -8.112 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -86.684174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.684174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.684174 (E_RNA) where: Base-Base interactions energy: -40.493 where: short stacking energy: -29.481 Base-Backbone interact. energy: -0.199 local terms energy: -45.992083 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -4.405 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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -80.236828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.236828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.236828 (E_RNA) where: Base-Base interactions energy: -29.547 where: short stacking energy: -25.494 Base-Backbone interact. energy: 0.377 local terms energy: -51.066659 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -257.695254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.695254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.695254 (E_RNA) where: Base-Base interactions energy: -165.075 where: short stacking energy: -74.834 Base-Backbone interact. energy: -0.002 local terms energy: -92.618176 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -23.973 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -247.070297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.070297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.070297 (E_RNA) where: Base-Base interactions energy: -153.102 where: short stacking energy: -70.301 Base-Backbone interact. energy: 0.233 local terms energy: -94.202141 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -23.445 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: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -234.153492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.153492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.153492 (E_RNA) where: Base-Base interactions energy: -141.607 where: short stacking energy: -76.154 Base-Backbone interact. energy: -0.112 local terms energy: -92.434990 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -192.316644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.316644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.316644 (E_RNA) where: Base-Base interactions energy: -107.247 where: short stacking energy: -50.276 Base-Backbone interact. energy: -0.110 local terms energy: -84.959781 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -124.958708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.958708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.958708 (E_RNA) where: Base-Base interactions energy: -56.270 where: short stacking energy: -50.315 Base-Backbone interact. energy: 0.275 local terms energy: -68.963987 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -105.979455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.979455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.979455 (E_RNA) where: Base-Base interactions energy: -49.679 where: short stacking energy: -32.601 Base-Backbone interact. energy: -0.008 local terms energy: -56.291732 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -96.316669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.316669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.316669 (E_RNA) where: Base-Base interactions energy: -33.623 where: short stacking energy: -30.956 Base-Backbone interact. energy: -0.056 local terms energy: -62.637724 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -10.704 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -90.548147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.548147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.548147 (E_RNA) where: Base-Base interactions energy: -26.002 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.982 local terms energy: -63.563739 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -10.101 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -83.160527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.160527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.160527 (E_RNA) where: Base-Base interactions energy: -23.572 where: short stacking energy: -23.355 Base-Backbone interact. energy: 0.107 local terms energy: -59.696000 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -83.971754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.971754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.971754 (E_RNA) where: Base-Base interactions energy: -34.276 where: short stacking energy: -27.836 Base-Backbone interact. energy: 0.018 local terms energy: -49.713585 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: 0.007 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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -259.852854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.852854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.852854 (E_RNA) where: Base-Base interactions energy: -170.400 where: short stacking energy: -82.830 Base-Backbone interact. energy: 0.122 local terms energy: -89.574887 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -249.144859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.144859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.144859 (E_RNA) where: Base-Base interactions energy: -159.475 where: short stacking energy: -77.575 Base-Backbone interact. energy: -0.033 local terms energy: -89.636979 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -24.249 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -198.500988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.500988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.500988 (E_RNA) where: Base-Base interactions energy: -117.462 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.202 local terms energy: -80.837166 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -16.838 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: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -226.197676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.197676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.197676 (E_RNA) where: Base-Base interactions energy: -136.121 where: short stacking energy: -66.604 Base-Backbone interact. energy: -0.008 local terms energy: -90.069089 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -118.972251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.972251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.972251 (E_RNA) where: Base-Base interactions energy: -58.475 where: short stacking energy: -37.243 Base-Backbone interact. energy: -0.267 local terms energy: -60.230839 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -98.793009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.793009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.793009 (E_RNA) where: Base-Base interactions energy: -37.603 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.364 local terms energy: -60.825605 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -2.218 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: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -95.846875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.846875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.846875 (E_RNA) where: Base-Base interactions energy: -32.085 where: short stacking energy: -24.576 Base-Backbone interact. energy: -0.056 local terms energy: -63.706134 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -88.004107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.004107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.004107 (E_RNA) where: Base-Base interactions energy: -28.114 where: short stacking energy: -21.904 Base-Backbone interact. energy: -0.099 local terms energy: -59.791439 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -4.828 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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -88.289620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.289620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.289620 (E_RNA) where: Base-Base interactions energy: -28.852 where: short stacking energy: -26.593 Base-Backbone interact. energy: -0.107 local terms energy: -59.330122 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -10.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -78.207520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.207520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.207520 (E_RNA) where: Base-Base interactions energy: -23.007 where: short stacking energy: -23.007 Base-Backbone interact. energy: -0.494 local terms energy: -54.707150 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -8.871 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -263.615500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.615500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.615500 (E_RNA) where: Base-Base interactions energy: -171.513 where: short stacking energy: -80.011 Base-Backbone interact. energy: 0.104 local terms energy: -92.207124 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -255.648871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.648871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.648871 (E_RNA) where: Base-Base interactions energy: -165.786 where: short stacking energy: -80.151 Base-Backbone interact. energy: -0.008 local terms energy: -89.854589 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -25.514 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: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -204.907922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.907922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.907922 (E_RNA) where: Base-Base interactions energy: -129.984 where: short stacking energy: -63.720 Base-Backbone interact. energy: -0.343 local terms energy: -74.580909 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -17.172 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -220.222241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.222241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.222241 (E_RNA) where: Base-Base interactions energy: -135.703 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.191 local terms energy: -84.328235 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -18.830 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -104.434616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.434616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.434616 (E_RNA) where: Base-Base interactions energy: -40.617 where: short stacking energy: -37.622 Base-Backbone interact. energy: 0.547 local terms energy: -64.364161 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -8.811 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -106.302737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.302737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.302737 (E_RNA) where: Base-Base interactions energy: -49.407 where: short stacking energy: -28.312 Base-Backbone interact. energy: -0.650 local terms energy: -56.245959 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: 1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -98.139630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.139630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.139630 (E_RNA) where: Base-Base interactions energy: -35.263 where: short stacking energy: -33.371 Base-Backbone interact. energy: -0.006 local terms energy: -62.870982 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -93.038311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.038311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.038311 (E_RNA) where: Base-Base interactions energy: -26.298 where: short stacking energy: -26.160 Base-Backbone interact. energy: -0.021 local terms energy: -66.719731 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -6.526 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -103.573063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.573063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.573063 (E_RNA) where: Base-Base interactions energy: -42.079 where: short stacking energy: -20.679 Base-Backbone interact. energy: -0.340 local terms energy: -61.153859 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -89.471379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.471379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.471379 (E_RNA) where: Base-Base interactions energy: -35.929 where: short stacking energy: -22.876 Base-Backbone interact. energy: -1.333 local terms energy: -52.209070 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: 1.791 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: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -263.998442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.998442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.998442 (E_RNA) where: Base-Base interactions energy: -174.253 where: short stacking energy: -75.048 Base-Backbone interact. energy: -0.067 local terms energy: -89.678481 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -28.057 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -235.424948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.424948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.424948 (E_RNA) where: Base-Base interactions energy: -151.385 where: short stacking energy: -69.819 Base-Backbone interact. energy: -0.063 local terms energy: -83.976717 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -210.610975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.610975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.610975 (E_RNA) where: Base-Base interactions energy: -132.049 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.006 local terms energy: -78.556238 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -216.689718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.689718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.689718 (E_RNA) where: Base-Base interactions energy: -144.276 where: short stacking energy: -55.247 Base-Backbone interact. energy: -0.749 local terms energy: -71.664394 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -9.374 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -13.919 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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -112.331421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.331421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.331421 (E_RNA) where: Base-Base interactions energy: -50.230 where: short stacking energy: -48.568 Base-Backbone interact. energy: -0.039 local terms energy: -62.062594 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -109.858489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.858489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.858489 (E_RNA) where: Base-Base interactions energy: -56.395 where: short stacking energy: -37.351 Base-Backbone interact. energy: -0.112 local terms energy: -53.351941 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -97.142500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.142500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.142500 (E_RNA) where: Base-Base interactions energy: -47.722 where: short stacking energy: -30.917 Base-Backbone interact. energy: -0.098 local terms energy: -49.321776 where: bonds (distance) C4'-P energy: -6.517 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -7.297 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -97.194698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.194698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.194698 (E_RNA) where: Base-Base interactions energy: -36.277 where: short stacking energy: -31.620 Base-Backbone interact. energy: -0.074 local terms energy: -60.843940 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -92.770568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.770568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.770568 (E_RNA) where: Base-Base interactions energy: -30.451 where: short stacking energy: -23.960 Base-Backbone interact. energy: -0.056 local terms energy: -62.263707 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -83.092136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.092136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.092136 (E_RNA) where: Base-Base interactions energy: -23.900 where: short stacking energy: -23.900 Base-Backbone interact. energy: -0.095 local terms energy: -59.096872 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -261.381839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.381839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.381839 (E_RNA) where: Base-Base interactions energy: -170.657 where: short stacking energy: -82.358 Base-Backbone interact. energy: -0.109 local terms energy: -90.616146 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -27.107 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -247.065326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.065326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.065326 (E_RNA) where: Base-Base interactions energy: -157.440 where: short stacking energy: -67.964 Base-Backbone interact. energy: 0.751 local terms energy: -90.375795 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -203.533793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.533793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.533793 (E_RNA) where: Base-Base interactions energy: -114.712 where: short stacking energy: -55.541 Base-Backbone interact. energy: 0.025 local terms energy: -88.847296 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -213.172096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.172096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.172096 (E_RNA) where: Base-Base interactions energy: -137.812 where: short stacking energy: -59.313 Base-Backbone interact. energy: 0.500 local terms energy: -75.860681 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -108.147273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.147273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.147273 (E_RNA) where: Base-Base interactions energy: -34.963 where: short stacking energy: -26.951 Base-Backbone interact. energy: -0.807 local terms energy: -72.377375 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -6.427 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: 353 Temperature: 1.150000 Total energy: -116.391188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.391188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.391188 (E_RNA) where: Base-Base interactions energy: -62.752 where: short stacking energy: -16.037 Base-Backbone interact. energy: -0.589 local terms energy: -53.050642 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -93.310983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.310983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.310983 (E_RNA) where: Base-Base interactions energy: -38.746 where: short stacking energy: -25.758 Base-Backbone interact. energy: -0.083 local terms energy: -54.481337 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -93.089765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.089765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.089765 (E_RNA) where: Base-Base interactions energy: -31.178 where: short stacking energy: -29.008 Base-Backbone interact. energy: -0.100 local terms energy: -61.811311 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -94.855968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.855968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.855968 (E_RNA) where: Base-Base interactions energy: -34.237 where: short stacking energy: -34.237 Base-Backbone interact. energy: -0.100 local terms energy: -60.518984 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -10.012 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -86.696702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.696702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.696702 (E_RNA) where: Base-Base interactions energy: -31.845 where: short stacking energy: -17.431 Base-Backbone interact. energy: 0.196 local terms energy: -55.047450 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: 2.743 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: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -269.392237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.392237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.392237 (E_RNA) where: Base-Base interactions energy: -181.915 where: short stacking energy: -84.789 Base-Backbone interact. energy: -0.003 local terms energy: -87.474735 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -26.405 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -253.631053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.631053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.631053 (E_RNA) where: Base-Base interactions energy: -163.177 where: short stacking energy: -72.416 Base-Backbone interact. energy: 1.419 local terms energy: -91.872891 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -228.007830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.007830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.007830 (E_RNA) where: Base-Base interactions energy: -139.371 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.057 local terms energy: -88.578922 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -203.369295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.369295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.369295 (E_RNA) where: Base-Base interactions energy: -119.171 where: short stacking energy: -55.474 Base-Backbone interact. energy: 1.163 local terms energy: -85.361895 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -122.302478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.302478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.302478 (E_RNA) where: Base-Base interactions energy: -57.642 where: short stacking energy: -41.899 Base-Backbone interact. energy: -0.085 local terms energy: -64.575464 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -117.853725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.853725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.853725 (E_RNA) where: Base-Base interactions energy: -49.202 where: short stacking energy: -41.870 Base-Backbone interact. energy: -0.075 local terms energy: -68.576141 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -99.178137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.178137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.178137 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -22.521 Base-Backbone interact. energy: 4.819 local terms energy: -56.988910 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -102.088421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.088421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.088421 (E_RNA) where: Base-Base interactions energy: -39.640 where: short stacking energy: -30.583 Base-Backbone interact. energy: -0.983 local terms energy: -61.465195 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -87.019748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.019748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.019748 (E_RNA) where: Base-Base interactions energy: -24.226 where: short stacking energy: -24.226 Base-Backbone interact. energy: -0.033 local terms energy: -62.761208 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -4.225 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -90.620825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.620825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.620825 (E_RNA) where: Base-Base interactions energy: -35.703 where: short stacking energy: -27.876 Base-Backbone interact. energy: -0.040 local terms energy: -54.877724 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -7.273 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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -265.460317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.460317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.460317 (E_RNA) where: Base-Base interactions energy: -168.027 where: short stacking energy: -74.818 Base-Backbone interact. energy: -0.001 local terms energy: -97.432837 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -230.033631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.033631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.033631 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -68.922 Base-Backbone interact. energy: -0.104 local terms energy: -92.071181 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -247.796310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.796310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.796310 (E_RNA) where: Base-Base interactions energy: -159.432 where: short stacking energy: -73.596 Base-Backbone interact. energy: -0.039 local terms energy: -88.324866 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -26.110 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -200.649064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.649064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.649064 (E_RNA) where: Base-Base interactions energy: -123.136 where: short stacking energy: -52.730 Base-Backbone interact. energy: 0.198 local terms energy: -77.711645 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -12.151 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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -99.341365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.341365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.341365 (E_RNA) where: Base-Base interactions energy: -42.220 where: short stacking energy: -35.842 Base-Backbone interact. energy: -0.137 local terms energy: -56.983918 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -128.725086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.725086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.725086 (E_RNA) where: Base-Base interactions energy: -69.348 where: short stacking energy: -40.545 Base-Backbone interact. energy: 0.211 local terms energy: -59.587838 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -6.736 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: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -92.858849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.858849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.858849 (E_RNA) where: Base-Base interactions energy: -43.189 where: short stacking energy: -32.574 Base-Backbone interact. energy: -0.180 local terms energy: -49.489388 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -95.352313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.352313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.352313 (E_RNA) where: Base-Base interactions energy: -35.692 where: short stacking energy: -25.331 Base-Backbone interact. energy: -0.165 local terms energy: -59.495548 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -85.682515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.682515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.682515 (E_RNA) where: Base-Base interactions energy: -26.870 where: short stacking energy: -24.116 Base-Backbone interact. energy: -1.183 local terms energy: -57.628869 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -92.017404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.017404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.017404 (E_RNA) where: Base-Base interactions energy: -31.644 where: short stacking energy: -9.828 Base-Backbone interact. energy: -1.426 local terms energy: -58.946997 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -252.795021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.795021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.795021 (E_RNA) where: Base-Base interactions energy: -165.380 where: short stacking energy: -71.698 Base-Backbone interact. energy: 0.194 local terms energy: -87.608312 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -247.117335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.117335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.117335 (E_RNA) where: Base-Base interactions energy: -162.500 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.006 local terms energy: -84.611330 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -245.632664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.632664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.632664 (E_RNA) where: Base-Base interactions energy: -155.652 where: short stacking energy: -66.386 Base-Backbone interact. energy: -0.002 local terms energy: -89.978570 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -183.504982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.504982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.504982 (E_RNA) where: Base-Base interactions energy: -105.084 where: short stacking energy: -59.198 Base-Backbone interact. energy: -0.195 local terms energy: -78.226587 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -131.127762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.127762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.127762 (E_RNA) where: Base-Base interactions energy: -61.511 where: short stacking energy: -31.204 Base-Backbone interact. energy: -1.076 local terms energy: -68.540752 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -114.876423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.876423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.876423 (E_RNA) where: Base-Base interactions energy: -40.456 where: short stacking energy: -34.950 Base-Backbone interact. energy: 1.351 local terms energy: -75.771555 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -12.579 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -115.365343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.365343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.365343 (E_RNA) where: Base-Base interactions energy: -62.734 where: short stacking energy: -32.159 Base-Backbone interact. energy: -0.182 local terms energy: -52.448729 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -104.964179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.964179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.964179 (E_RNA) where: Base-Base interactions energy: -38.750 where: short stacking energy: -26.954 Base-Backbone interact. energy: -0.888 local terms energy: -65.325853 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -82.274065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.274065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.274065 (E_RNA) where: Base-Base interactions energy: -24.995 where: short stacking energy: -13.332 Base-Backbone interact. energy: -0.845 local terms energy: -56.433736 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -81.132619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.132619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.132619 (E_RNA) where: Base-Base interactions energy: -27.854 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.040 local terms energy: -53.238023 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: 0.033 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: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -248.448384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.448384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.448384 (E_RNA) where: Base-Base interactions energy: -160.555 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.544 local terms energy: -87.349707 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -23.470 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -252.763976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.763976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.763976 (E_RNA) where: Base-Base interactions energy: -173.269 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.090 local terms energy: -79.405181 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -4.953 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: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -246.768650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.768650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.768650 (E_RNA) where: Base-Base interactions energy: -155.824 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.104 local terms energy: -90.840234 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -22.427 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -157.791800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.791800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.791800 (E_RNA) where: Base-Base interactions energy: -91.830 where: short stacking energy: -49.931 Base-Backbone interact. energy: -0.700 local terms energy: -65.261711 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -3.183 tors. eta vs tors. theta energy: -12.511 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: 357 Temperature: 1.100000 Total energy: -187.618644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.618644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.618644 (E_RNA) where: Base-Base interactions energy: -117.034 where: short stacking energy: -53.899 Base-Backbone interact. energy: -0.092 local terms energy: -70.492034 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -101.416427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.416427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.416427 (E_RNA) where: Base-Base interactions energy: -44.095 where: short stacking energy: -26.557 Base-Backbone interact. energy: -0.801 local terms energy: -56.521289 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -7.090 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: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -100.079584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.079584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.079584 (E_RNA) where: Base-Base interactions energy: -32.080 where: short stacking energy: -29.439 Base-Backbone interact. energy: -0.446 local terms energy: -67.552963 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -104.409763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.409763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.409763 (E_RNA) where: Base-Base interactions energy: -40.657 where: short stacking energy: -21.387 Base-Backbone interact. energy: -0.332 local terms energy: -63.421119 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: 1.084 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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -90.943949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.943949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.943949 (E_RNA) where: Base-Base interactions energy: -39.378 where: short stacking energy: -27.514 Base-Backbone interact. energy: -0.213 local terms energy: -51.352956 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -4.037 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -79.899111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.899111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.899111 (E_RNA) where: Base-Base interactions energy: -24.202 where: short stacking energy: -24.202 Base-Backbone interact. energy: 0.026 local terms energy: -55.723008 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -258.993191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.993191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.993191 (E_RNA) where: Base-Base interactions energy: -169.374 where: short stacking energy: -76.714 Base-Backbone interact. energy: -0.005 local terms energy: -89.613955 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -23.701 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -234.093597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.093597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093597 (E_RNA) where: Base-Base interactions energy: -147.987 where: short stacking energy: -70.841 Base-Backbone interact. energy: -0.038 local terms energy: -86.068776 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -25.262 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: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -250.472200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.472200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.472200 (E_RNA) where: Base-Base interactions energy: -159.464 where: short stacking energy: -72.094 Base-Backbone interact. energy: -0.007 local terms energy: -91.001162 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -158.996242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.996242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.996242 (E_RNA) where: Base-Base interactions energy: -90.900 where: short stacking energy: -46.866 Base-Backbone interact. energy: 0.189 local terms energy: -68.285651 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -196.587151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.587151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.587151 (E_RNA) where: Base-Base interactions energy: -130.667 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.290 local terms energy: -65.630054 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -116.204582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.204582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.204582 (E_RNA) where: Base-Base interactions energy: -59.770 where: short stacking energy: -25.307 Base-Backbone interact. energy: -0.142 local terms energy: -56.292888 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -9.989 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: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -106.391667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.391667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.391667 (E_RNA) where: Base-Base interactions energy: -43.118 where: short stacking energy: -34.235 Base-Backbone interact. energy: -0.270 local terms energy: -63.004006 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -92.502844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.502844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.502844 (E_RNA) where: Base-Base interactions energy: -40.225 where: short stacking energy: -36.255 Base-Backbone interact. energy: -0.854 local terms energy: -51.423428 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -81.452192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.452192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.452192 (E_RNA) where: Base-Base interactions energy: -26.013 where: short stacking energy: -26.013 Base-Backbone interact. energy: -0.553 local terms energy: -54.886205 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -3.816 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -80.075846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.075846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.075846 (E_RNA) where: Base-Base interactions energy: -33.953 where: short stacking energy: -26.958 Base-Backbone interact. energy: 0.152 local terms energy: -46.275443 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -2.958 tors. eta vs tors. theta energy: 1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -257.631526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.631526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.631526 (E_RNA) where: Base-Base interactions energy: -164.201 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.003 local terms energy: -93.427625 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -253.286765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.286765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.286765 (E_RNA) where: Base-Base interactions energy: -168.016 where: short stacking energy: -82.308 Base-Backbone interact. energy: -0.102 local terms energy: -85.168399 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -226.486011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.486011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.486011 (E_RNA) where: Base-Base interactions energy: -141.274 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.025 local terms energy: -85.187044 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -20.901 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -207.758059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.758059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.758059 (E_RNA) where: Base-Base interactions energy: -128.807 where: short stacking energy: -63.020 Base-Backbone interact. energy: 0.674 local terms energy: -79.625469 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -162.817317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.817317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.817317 (E_RNA) where: Base-Base interactions energy: -93.046 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.230 local terms energy: -69.540903 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -126.957157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.957157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.957157 (E_RNA) where: Base-Base interactions energy: -67.307 where: short stacking energy: -32.850 Base-Backbone interact. energy: -0.406 local terms energy: -59.243523 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -10.798 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -94.660933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.660933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.660933 (E_RNA) where: Base-Base interactions energy: -30.988 where: short stacking energy: -15.929 Base-Backbone interact. energy: -0.324 local terms energy: -63.348978 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -14.390 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: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -89.203087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.203087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.203087 (E_RNA) where: Base-Base interactions energy: -45.205 where: short stacking energy: -28.138 Base-Backbone interact. energy: -0.583 local terms energy: -43.415083 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -9.401 flat angles P-C4'-P energy: -2.653 tors. eta vs tors. theta energy: 0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -93.693387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.693387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.693387 (E_RNA) where: Base-Base interactions energy: -32.223 where: short stacking energy: -18.037 Base-Backbone interact. energy: -0.543 local terms energy: -60.926993 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -3.836 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -82.412157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.412157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.412157 (E_RNA) where: Base-Base interactions energy: -19.573 where: short stacking energy: -15.597 Base-Backbone interact. energy: -0.612 local terms energy: -62.227139 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -263.584459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.584459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.584459 (E_RNA) where: Base-Base interactions energy: -169.375 where: short stacking energy: -77.951 Base-Backbone interact. energy: -0.022 local terms energy: -94.187931 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -28.140 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -247.963497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.963497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.963497 (E_RNA) where: Base-Base interactions energy: -159.590 where: short stacking energy: -70.254 Base-Backbone interact. energy: -0.022 local terms energy: -88.351454 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -211.138420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.138420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.138420 (E_RNA) where: Base-Base interactions energy: -132.503 where: short stacking energy: -64.513 Base-Backbone interact. energy: 0.460 local terms energy: -79.095623 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -19.872 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: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -224.617522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.617522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.617522 (E_RNA) where: Base-Base interactions energy: -141.769 where: short stacking energy: -71.399 Base-Backbone interact. energy: -0.143 local terms energy: -82.705628 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -122.951544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.951544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.951544 (E_RNA) where: Base-Base interactions energy: -68.331 where: short stacking energy: -46.805 Base-Backbone interact. energy: -1.149 local terms energy: -53.471419 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -164.353944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.353944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.353944 (E_RNA) where: Base-Base interactions energy: -96.615 where: short stacking energy: -40.721 Base-Backbone interact. energy: -0.295 local terms energy: -67.443985 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -3.310 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -102.637985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.637985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.637985 (E_RNA) where: Base-Base interactions energy: -37.909 where: short stacking energy: -34.390 Base-Backbone interact. energy: -0.008 local terms energy: -64.721224 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -9.572 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -104.663118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.663118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.663118 (E_RNA) where: Base-Base interactions energy: -37.987 where: short stacking energy: -31.067 Base-Backbone interact. energy: -0.136 local terms energy: -66.540239 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -92.780331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.780331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.780331 (E_RNA) where: Base-Base interactions energy: -31.131 where: short stacking energy: -29.236 Base-Backbone interact. energy: 0.024 local terms energy: -61.673245 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -84.167003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.167003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.167003 (E_RNA) where: Base-Base interactions energy: -26.882 where: short stacking energy: -26.128 Base-Backbone interact. energy: -0.283 local terms energy: -57.002090 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -4.089 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -262.861151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.861151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.861151 (E_RNA) where: Base-Base interactions energy: -173.206 where: short stacking energy: -74.300 Base-Backbone interact. energy: 0.473 local terms energy: -90.128571 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -24.678 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -242.043705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.043705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.043705 (E_RNA) where: Base-Base interactions energy: -152.005 where: short stacking energy: -67.782 Base-Backbone interact. energy: -0.140 local terms energy: -89.899323 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -23.216 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -202.888043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.888043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.888043 (E_RNA) where: Base-Base interactions energy: -127.126 where: short stacking energy: -53.123 Base-Backbone interact. energy: -0.112 local terms energy: -75.650021 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -205.449366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.449366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.449366 (E_RNA) where: Base-Base interactions energy: -122.068 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.359 local terms energy: -83.022354 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -17.165 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: 361 Temperature: 1.100000 Total energy: -119.518777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.518777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.518777 (E_RNA) where: Base-Base interactions energy: -49.464 where: short stacking energy: -26.212 Base-Backbone interact. energy: -0.286 local terms energy: -69.768642 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -4.403 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -168.085883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.085883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.085883 (E_RNA) where: Base-Base interactions energy: -84.761 where: short stacking energy: -42.975 Base-Backbone interact. energy: -0.079 local terms energy: -83.246077 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -113.061874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.061874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.061874 (E_RNA) where: Base-Base interactions energy: -46.154 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.092 local terms energy: -66.815885 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -88.310168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.310168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.310168 (E_RNA) where: Base-Base interactions energy: -20.669 where: short stacking energy: -20.342 Base-Backbone interact. energy: -0.144 local terms energy: -67.496848 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -96.129984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.129984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.129984 (E_RNA) where: Base-Base interactions energy: -37.073 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.800 local terms energy: -58.256454 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -86.290262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.290262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.290262 (E_RNA) where: Base-Base interactions energy: -31.911 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.082 local terms energy: -54.296741 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -249.672177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.672177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.672177 (E_RNA) where: Base-Base interactions energy: -154.976 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.039 local terms energy: -94.657415 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -26.047 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -247.306981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.306981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.306981 (E_RNA) where: Base-Base interactions energy: -157.492 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.002 local terms energy: -89.813281 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -204.955187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.955187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.955187 (E_RNA) where: Base-Base interactions energy: -130.218 where: short stacking energy: -51.271 Base-Backbone interact. energy: -0.701 local terms energy: -74.036926 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -201.685089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.685089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.685089 (E_RNA) where: Base-Base interactions energy: -122.208 where: short stacking energy: -50.764 Base-Backbone interact. energy: -0.824 local terms energy: -78.653122 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -10.341 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: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -166.313322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.313322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.313322 (E_RNA) where: Base-Base interactions energy: -109.956 where: short stacking energy: -49.078 Base-Backbone interact. energy: -0.241 local terms energy: -56.116071 where: bonds (distance) C4'-P energy: -5.689 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -10.842 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -99.768025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.768025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.768025 (E_RNA) where: Base-Base interactions energy: -32.297 where: short stacking energy: -32.297 Base-Backbone interact. energy: -0.240 local terms energy: -67.230245 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -111.474490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.474490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.474490 (E_RNA) where: Base-Base interactions energy: -42.177 where: short stacking energy: -42.177 Base-Backbone interact. energy: -0.159 local terms energy: -69.138945 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -4.770 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: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -94.739105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.739105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.739105 (E_RNA) where: Base-Base interactions energy: -36.682 where: short stacking energy: -32.553 Base-Backbone interact. energy: -0.081 local terms energy: -57.975438 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -3.190 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: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -97.131138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.131138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.131138 (E_RNA) where: Base-Base interactions energy: -42.148 where: short stacking energy: -22.617 Base-Backbone interact. energy: 0.836 local terms energy: -55.819058 where: bonds (distance) C4'-P energy: -5.657 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -78.955987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.955987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.955987 (E_RNA) where: Base-Base interactions energy: -26.249 where: short stacking energy: -23.803 Base-Backbone interact. energy: 0.133 local terms energy: -52.840330 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -4.157 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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -252.251431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.251431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.251431 (E_RNA) where: Base-Base interactions energy: -161.964 where: short stacking energy: -82.977 Base-Backbone interact. energy: 0.121 local terms energy: -90.408651 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -14.157 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -252.584407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.584407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.584407 (E_RNA) where: Base-Base interactions energy: -155.660 where: short stacking energy: -71.680 Base-Backbone interact. energy: -0.131 local terms energy: -96.794326 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -210.941732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.941732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.941732 (E_RNA) where: Base-Base interactions energy: -129.129 where: short stacking energy: -71.004 Base-Backbone interact. energy: -0.014 local terms energy: -81.799255 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -173.487992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.487992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.487992 (E_RNA) where: Base-Base interactions energy: -100.110 where: short stacking energy: -54.612 Base-Backbone interact. energy: -0.376 local terms energy: -73.001829 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -12.575 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -203.261065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.261065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.261065 (E_RNA) where: Base-Base interactions energy: -131.054 where: short stacking energy: -55.304 Base-Backbone interact. energy: -0.518 local terms energy: -71.688529 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -10.272 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: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -109.379867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.379867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.379867 (E_RNA) where: Base-Base interactions energy: -38.418 where: short stacking energy: -31.878 Base-Backbone interact. energy: -0.152 local terms energy: -70.810347 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -111.786248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.786248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.786248 (E_RNA) where: Base-Base interactions energy: -47.101 where: short stacking energy: -36.535 Base-Backbone interact. energy: 0.690 local terms energy: -65.375207 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -6.932 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -85.165213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.165213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.165213 (E_RNA) where: Base-Base interactions energy: -18.999 where: short stacking energy: -19.599 Base-Backbone interact. energy: 1.716 local terms energy: -67.881327 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -86.610582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.610582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.610582 (E_RNA) where: Base-Base interactions energy: -25.205 where: short stacking energy: -22.049 Base-Backbone interact. energy: -0.119 local terms energy: -61.286295 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -83.078019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.078019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.078019 (E_RNA) where: Base-Base interactions energy: -20.749 where: short stacking energy: -14.769 Base-Backbone interact. energy: -0.192 local terms energy: -62.137144 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: 3.364 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -277.511839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.511839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.511839 (E_RNA) where: Base-Base interactions energy: -183.780 where: short stacking energy: -84.508 Base-Backbone interact. energy: -0.286 local terms energy: -93.445872 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -25.891 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -255.974989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.974989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.974989 (E_RNA) where: Base-Base interactions energy: -162.149 where: short stacking energy: -77.438 Base-Backbone interact. energy: -0.174 local terms energy: -93.651653 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -23.387 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: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -207.388214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.388214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.388214 (E_RNA) where: Base-Base interactions energy: -126.708 where: short stacking energy: -50.978 Base-Backbone interact. energy: -0.741 local terms energy: -79.939090 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -13.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -177.452458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.452458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.452458 (E_RNA) where: Base-Base interactions energy: -109.132 where: short stacking energy: -43.792 Base-Backbone interact. energy: -0.031 local terms energy: -68.289319 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -10.404 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -98.516397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.516397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.516397 (E_RNA) where: Base-Base interactions energy: -30.778 where: short stacking energy: -30.778 Base-Backbone interact. energy: -0.109 local terms energy: -67.629566 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -182.162913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.162913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.162913 (E_RNA) where: Base-Base interactions energy: -117.378 where: short stacking energy: -56.392 Base-Backbone interact. energy: -1.029 local terms energy: -63.756195 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -117.372897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.372897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.372897 (E_RNA) where: Base-Base interactions energy: -51.633 where: short stacking energy: -31.867 Base-Backbone interact. energy: -0.374 local terms energy: -65.365324 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -90.735615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.735615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.735615 (E_RNA) where: Base-Base interactions energy: -27.671 where: short stacking energy: -26.097 Base-Backbone interact. energy: -0.406 local terms energy: -62.658807 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: 1.251 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -92.117305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.117305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.117305 (E_RNA) where: Base-Base interactions energy: -37.079 where: short stacking energy: -36.174 Base-Backbone interact. energy: -0.174 local terms energy: -54.864816 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -86.598397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.598397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.598397 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -30.901 Base-Backbone interact. energy: -0.026 local terms energy: -53.779539 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -9.299 flat angles P-C4'-P energy: -7.727 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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -262.439179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.439179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.439179 (E_RNA) where: Base-Base interactions energy: -172.690 where: short stacking energy: -79.776 Base-Backbone interact. energy: -0.123 local terms energy: -89.626249 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -253.463564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.463564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.463564 (E_RNA) where: Base-Base interactions energy: -160.021 where: short stacking energy: -77.273 Base-Backbone interact. energy: -0.021 local terms energy: -93.421779 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -25.137 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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -206.290013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.290013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.290013 (E_RNA) where: Base-Base interactions energy: -124.952 where: short stacking energy: -67.987 Base-Backbone interact. energy: -0.022 local terms energy: -81.316321 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -203.826649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.826649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.826649 (E_RNA) where: Base-Base interactions energy: -122.314 where: short stacking energy: -54.504 Base-Backbone interact. energy: -0.072 local terms energy: -81.441287 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -106.699186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.699186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.699186 (E_RNA) where: Base-Base interactions energy: -48.535 where: short stacking energy: -24.954 Base-Backbone interact. energy: 0.672 local terms energy: -58.835967 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: 1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -195.221659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.221659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.221659 (E_RNA) where: Base-Base interactions energy: -135.445 where: short stacking energy: -56.251 Base-Backbone interact. energy: -0.230 local terms energy: -59.546584 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -7.662 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: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -88.500130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.500130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.500130 (E_RNA) where: Base-Base interactions energy: -27.276 where: short stacking energy: -22.058 Base-Backbone interact. energy: -0.280 local terms energy: -60.943943 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.043 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: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -91.665964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.665964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.665964 (E_RNA) where: Base-Base interactions energy: -31.695 where: short stacking energy: -26.748 Base-Backbone interact. energy: -0.180 local terms energy: -59.790738 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -91.201805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.201805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.201805 (E_RNA) where: Base-Base interactions energy: -35.897 where: short stacking energy: -29.672 Base-Backbone interact. energy: -0.087 local terms energy: -55.217931 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: 1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -76.372547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.372547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.372547 (E_RNA) where: Base-Base interactions energy: -21.422 where: short stacking energy: -21.422 Base-Backbone interact. energy: -0.722 local terms energy: -54.228001 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -2.440 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -252.105464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.105464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.105464 (E_RNA) where: Base-Base interactions energy: -161.285 where: short stacking energy: -75.298 Base-Backbone interact. energy: -0.096 local terms energy: -90.723730 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -23.437 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -264.620586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.620586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.620586 (E_RNA) where: Base-Base interactions energy: -170.788 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.047 local terms energy: -93.785178 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -212.871946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.871946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.871946 (E_RNA) where: Base-Base interactions energy: -132.722 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.107 local terms energy: -80.043026 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -181.871800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.871800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.871800 (E_RNA) where: Base-Base interactions energy: -110.371 where: short stacking energy: -50.758 Base-Backbone interact. energy: -0.421 local terms energy: -71.080303 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -202.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.002818 (E_RNA) where: Base-Base interactions energy: -134.621 where: short stacking energy: -52.867 Base-Backbone interact. energy: -0.206 local terms energy: -67.176507 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -108.856011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.856011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.856011 (E_RNA) where: Base-Base interactions energy: -43.371 where: short stacking energy: -43.371 Base-Backbone interact. energy: -0.136 local terms energy: -65.349378 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -118.808932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.808932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.808932 (E_RNA) where: Base-Base interactions energy: -55.452 where: short stacking energy: -27.798 Base-Backbone interact. energy: 0.051 local terms energy: -63.407610 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -8.356 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: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -128.064302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.064302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.064302 (E_RNA) where: Base-Base interactions energy: -74.949 where: short stacking energy: -41.152 Base-Backbone interact. energy: -0.734 local terms energy: -52.381728 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -7.074 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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -96.284221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.284221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.284221 (E_RNA) where: Base-Base interactions energy: -43.295 where: short stacking energy: -32.846 Base-Backbone interact. energy: -0.006 local terms energy: -52.983132 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -10.204 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -79.826345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.826345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.826345 (E_RNA) where: Base-Base interactions energy: -25.928 where: short stacking energy: -16.349 Base-Backbone interact. energy: -0.501 local terms energy: -53.397064 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: 4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -251.342743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.342743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.342743 (E_RNA) where: Base-Base interactions energy: -162.098 where: short stacking energy: -78.401 Base-Backbone interact. energy: -0.001 local terms energy: -89.243280 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -250.935027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.935027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.935027 (E_RNA) where: Base-Base interactions energy: -159.677 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.078 local terms energy: -91.179481 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -212.498965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.498965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.498965 (E_RNA) where: Base-Base interactions energy: -140.185 where: short stacking energy: -53.141 Base-Backbone interact. energy: -0.042 local terms energy: -72.272408 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -196.095642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.095642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.095642 (E_RNA) where: Base-Base interactions energy: -109.906 where: short stacking energy: -58.867 Base-Backbone interact. energy: -0.004 local terms energy: -86.185642 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -204.132767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.132767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.132767 (E_RNA) where: Base-Base interactions energy: -132.280 where: short stacking energy: -54.610 Base-Backbone interact. energy: 0.753 local terms energy: -72.606153 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -145.584322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.584322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.584322 (E_RNA) where: Base-Base interactions energy: -83.531 where: short stacking energy: -42.227 Base-Backbone interact. energy: -0.019 local terms energy: -62.034063 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -85.914012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.914012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.914012 (E_RNA) where: Base-Base interactions energy: -22.573 where: short stacking energy: -22.573 Base-Backbone interact. energy: -0.084 local terms energy: -63.256675 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -2.382 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -89.634975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.634975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.634975 (E_RNA) where: Base-Base interactions energy: -27.462 where: short stacking energy: -27.455 Base-Backbone interact. energy: -0.300 local terms energy: -61.872847 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -10.148 flat angles P-C4'-P energy: -12.743 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -130.520226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.520226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.520226 (E_RNA) where: Base-Base interactions energy: -74.684 where: short stacking energy: -39.865 Base-Backbone interact. energy: -0.391 local terms energy: -55.445632 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -9.481 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -91.806253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.806253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.806253 (E_RNA) where: Base-Base interactions energy: -39.081 where: short stacking energy: -28.073 Base-Backbone interact. energy: -0.224 local terms energy: -52.501150 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: 1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -259.103930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.103930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.103930 (E_RNA) where: Base-Base interactions energy: -165.074 where: short stacking energy: -79.318 Base-Backbone interact. energy: -0.001 local terms energy: -94.028640 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -25.959 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -252.001849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.001849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.001849 (E_RNA) where: Base-Base interactions energy: -164.609 where: short stacking energy: -74.473 Base-Backbone interact. energy: -0.012 local terms energy: -87.381728 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -28.874 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: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -226.559189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.559189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.559189 (E_RNA) where: Base-Base interactions energy: -151.910 where: short stacking energy: -67.607 Base-Backbone interact. energy: -0.253 local terms energy: -74.396784 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -14.820 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -192.850420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.850420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.850420 (E_RNA) where: Base-Base interactions energy: -116.377 where: short stacking energy: -52.224 Base-Backbone interact. energy: 0.760 local terms energy: -77.233960 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -208.066627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.066627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.066627 (E_RNA) where: Base-Base interactions energy: -124.701 where: short stacking energy: -55.385 Base-Backbone interact. energy: -0.485 local terms energy: -82.880872 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -17.544 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -144.562246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.562246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.562246 (E_RNA) where: Base-Base interactions energy: -76.652 where: short stacking energy: -45.543 Base-Backbone interact. energy: -0.194 local terms energy: -67.716309 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -97.286888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.286888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.286888 (E_RNA) where: Base-Base interactions energy: -35.793 where: short stacking energy: -32.132 Base-Backbone interact. energy: -0.990 local terms energy: -60.504106 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -0.613 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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -89.664450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.664450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.664450 (E_RNA) where: Base-Base interactions energy: -33.479 where: short stacking energy: -22.337 Base-Backbone interact. energy: -0.286 local terms energy: -55.899040 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: 2.677 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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -81.312117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.312117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.312117 (E_RNA) where: Base-Base interactions energy: -33.964 where: short stacking energy: -13.747 Base-Backbone interact. energy: -0.515 local terms energy: -46.832692 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: 6.881 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: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -93.003555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.003555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.003555 (E_RNA) where: Base-Base interactions energy: -35.680 where: short stacking energy: -33.694 Base-Backbone interact. energy: -0.140 local terms energy: -57.182856 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -255.979752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.979752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.979752 (E_RNA) where: Base-Base interactions energy: -165.392 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.060 local terms energy: -90.527876 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -24.108 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: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -231.582479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.582479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.582479 (E_RNA) where: Base-Base interactions energy: -150.529 where: short stacking energy: -68.218 Base-Backbone interact. energy: -0.106 local terms energy: -80.948222 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -11.639 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: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -249.199730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.199730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.199730 (E_RNA) where: Base-Base interactions energy: -164.545 where: short stacking energy: -73.510 Base-Backbone interact. energy: -0.001 local terms energy: -84.653364 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -209.739512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.739512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.739512 (E_RNA) where: Base-Base interactions energy: -127.501 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.038 local terms energy: -82.200808 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -17.660 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -161.676611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.676611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.676611 (E_RNA) where: Base-Base interactions energy: -93.867 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.204 local terms energy: -67.605476 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -96.375371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.375371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.375371 (E_RNA) where: Base-Base interactions energy: -40.738 where: short stacking energy: -38.440 Base-Backbone interact. energy: -0.234 local terms energy: -55.403864 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -5.606 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -96.788384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.788384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.788384 (E_RNA) where: Base-Base interactions energy: -37.509 where: short stacking energy: -36.170 Base-Backbone interact. energy: -0.128 local terms energy: -59.151172 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -10.874 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -91.198422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.198422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.198422 (E_RNA) where: Base-Base interactions energy: -27.333 where: short stacking energy: -25.377 Base-Backbone interact. energy: -1.038 local terms energy: -62.827298 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -89.545070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.545070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.545070 (E_RNA) where: Base-Base interactions energy: -30.376 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.116 local terms energy: -59.053000 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -82.187273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.187273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.187273 (E_RNA) where: Base-Base interactions energy: -38.982 where: short stacking energy: -26.903 Base-Backbone interact. energy: -0.219 local terms energy: -42.986121 where: bonds (distance) C4'-P energy: -8.667 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -270.452927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.452927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.452927 (E_RNA) where: Base-Base interactions energy: -176.654 where: short stacking energy: -75.438 Base-Backbone interact. energy: -0.092 local terms energy: -93.707153 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -25.016 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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -233.135154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.135154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.135154 (E_RNA) where: Base-Base interactions energy: -151.428 where: short stacking energy: -67.621 Base-Backbone interact. energy: -0.204 local terms energy: -81.503128 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -200.774592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.774592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.774592 (E_RNA) where: Base-Base interactions energy: -128.958 where: short stacking energy: -57.377 Base-Backbone interact. energy: -0.071 local terms energy: -71.745897 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -234.470779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.470779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.470779 (E_RNA) where: Base-Base interactions energy: -151.956 where: short stacking energy: -64.417 Base-Backbone interact. energy: -0.106 local terms energy: -82.409033 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -21.863 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -112.483709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.483709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.483709 (E_RNA) where: Base-Base interactions energy: -45.636 where: short stacking energy: -41.875 Base-Backbone interact. energy: -0.047 local terms energy: -66.800582 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -11.329 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: 370 Temperature: 1.150000 Total energy: -132.556433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.556433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.556433 (E_RNA) where: Base-Base interactions energy: -72.594 where: short stacking energy: -37.022 Base-Backbone interact. energy: -0.168 local terms energy: -59.794229 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -92.339525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.339525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.339525 (E_RNA) where: Base-Base interactions energy: -29.967 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.693 local terms energy: -61.679263 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: 0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -92.646104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.646104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.646104 (E_RNA) where: Base-Base interactions energy: -32.028 where: short stacking energy: -32.028 Base-Backbone interact. energy: -0.082 local terms energy: -60.536212 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -4.967 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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -97.621340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.621340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.621340 (E_RNA) where: Base-Base interactions energy: -39.351 where: short stacking energy: -29.593 Base-Backbone interact. energy: -0.033 local terms energy: -58.237502 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -89.846769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.846769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.846769 (E_RNA) where: Base-Base interactions energy: -35.150 where: short stacking energy: -24.928 Base-Backbone interact. energy: -0.434 local terms energy: -54.263486 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -8.165 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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -249.880350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.880350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.880350 (E_RNA) where: Base-Base interactions energy: -157.091 where: short stacking energy: -73.192 Base-Backbone interact. energy: -0.001 local terms energy: -92.789003 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -14.829 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -241.607446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.607446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.607446 (E_RNA) where: Base-Base interactions energy: -156.922 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.243 local terms energy: -84.442918 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -189.515283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.515283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.515283 (E_RNA) where: Base-Base interactions energy: -113.372 where: short stacking energy: -57.230 Base-Backbone interact. energy: -0.399 local terms energy: -75.744186 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -17.997 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: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -255.342678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.342678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.342678 (E_RNA) where: Base-Base interactions energy: -160.919 where: short stacking energy: -71.754 Base-Backbone interact. energy: -0.099 local terms energy: -94.323805 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -26.525 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -111.148509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.148509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.148509 (E_RNA) where: Base-Base interactions energy: -41.465 where: short stacking energy: -35.701 Base-Backbone interact. energy: -0.295 local terms energy: -69.389393 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -4.692 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -113.769458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.769458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.769458 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -43.903 Base-Backbone interact. energy: -0.120 local terms energy: -69.745957 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -94.780078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.780078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.780078 (E_RNA) where: Base-Base interactions energy: -35.878 where: short stacking energy: -25.561 Base-Backbone interact. energy: -0.192 local terms energy: -58.709984 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -90.739677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.739677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.739677 (E_RNA) where: Base-Base interactions energy: -28.820 where: short stacking energy: -28.640 Base-Backbone interact. energy: -0.155 local terms energy: -61.764934 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -94.862484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.862484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.862484 (E_RNA) where: Base-Base interactions energy: -28.750 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.200 local terms energy: -65.912482 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -3.194 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -82.637422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.637422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.637422 (E_RNA) where: Base-Base interactions energy: -26.776 where: short stacking energy: -22.796 Base-Backbone interact. energy: -0.196 local terms energy: -55.665383 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -10.072 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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -264.956022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.956022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.956022 (E_RNA) where: Base-Base interactions energy: -174.100 where: short stacking energy: -79.300 Base-Backbone interact. energy: -0.014 local terms energy: -90.841719 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -245.539310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.539310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.539310 (E_RNA) where: Base-Base interactions energy: -157.732 where: short stacking energy: -63.655 Base-Backbone interact. energy: -0.015 local terms energy: -87.791844 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -18.116 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -253.982988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.982988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.982988 (E_RNA) where: Base-Base interactions energy: -166.224 where: short stacking energy: -74.924 Base-Backbone interact. energy: -0.030 local terms energy: -87.728620 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -172.247115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.247115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.247115 (E_RNA) where: Base-Base interactions energy: -98.025 where: short stacking energy: -51.734 Base-Backbone interact. energy: -0.549 local terms energy: -73.673378 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -113.638327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.638327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.638327 (E_RNA) where: Base-Base interactions energy: -47.745 where: short stacking energy: -34.205 Base-Backbone interact. energy: -0.206 local terms energy: -65.687165 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -127.773955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.773955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.773955 (E_RNA) where: Base-Base interactions energy: -62.363 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.642 local terms energy: -64.769039 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -11.728 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: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -120.845292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.845292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.845292 (E_RNA) where: Base-Base interactions energy: -58.715 where: short stacking energy: -37.221 Base-Backbone interact. energy: -0.317 local terms energy: -61.812553 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -8.945 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -4.244 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -90.604229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.604229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.604229 (E_RNA) where: Base-Base interactions energy: -37.885 where: short stacking energy: -33.348 Base-Backbone interact. energy: -0.226 local terms energy: -52.493071 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: 5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -78.061853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.061853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.061853 (E_RNA) where: Base-Base interactions energy: -26.173 where: short stacking energy: -22.052 Base-Backbone interact. energy: 0.179 local terms energy: -52.067614 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: 7.184 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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -84.875545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.875545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.875545 (E_RNA) where: Base-Base interactions energy: -22.972 where: short stacking energy: -17.729 Base-Backbone interact. energy: -0.036 local terms energy: -61.867959 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -260.328450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.328450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.328450 (E_RNA) where: Base-Base interactions energy: -175.043 where: short stacking energy: -83.385 Base-Backbone interact. energy: -0.010 local terms energy: -85.275587 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -23.131 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -254.357784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.357784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.357784 (E_RNA) where: Base-Base interactions energy: -165.623 where: short stacking energy: -79.602 Base-Backbone interact. energy: -0.013 local terms energy: -88.721864 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -25.480 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -255.046492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.046492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.046492 (E_RNA) where: Base-Base interactions energy: -167.029 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.003 local terms energy: -88.014987 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -23.907 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -185.600584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.600584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.600584 (E_RNA) where: Base-Base interactions energy: -108.526 where: short stacking energy: -53.526 Base-Backbone interact. energy: 0.516 local terms energy: -77.591069 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -16.925 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -105.591363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.591363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.591363 (E_RNA) where: Base-Base interactions energy: -36.501 where: short stacking energy: -36.388 Base-Backbone interact. energy: 0.677 local terms energy: -69.767225 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -4.510 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: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -111.770036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.770036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.770036 (E_RNA) where: Base-Base interactions energy: -41.387 where: short stacking energy: -41.387 Base-Backbone interact. energy: 0.276 local terms energy: -70.658941 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -9.674 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -103.446175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.446175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.446175 (E_RNA) where: Base-Base interactions energy: -40.768 where: short stacking energy: -40.387 Base-Backbone interact. energy: -0.115 local terms energy: -62.563378 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -93.313844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.313844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.313844 (E_RNA) where: Base-Base interactions energy: -37.933 where: short stacking energy: -22.766 Base-Backbone interact. energy: 5.413 local terms energy: -60.794234 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -87.435588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.435588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.435588 (E_RNA) where: Base-Base interactions energy: -30.990 where: short stacking energy: -23.569 Base-Backbone interact. energy: -0.189 local terms energy: -56.255666 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: 0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -79.767415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.767415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.767415 (E_RNA) where: Base-Base interactions energy: -30.306 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.195 local terms energy: -49.265807 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: 1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -251.555059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.555059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.555059 (E_RNA) where: Base-Base interactions energy: -168.096 where: short stacking energy: -81.435 Base-Backbone interact. energy: -0.042 local terms energy: -83.417524 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -25.459 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: 374 Temperature: 0.950000 Total energy: -258.473399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.473399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.473399 (E_RNA) where: Base-Base interactions energy: -163.280 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.080 local terms energy: -95.113825 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -252.192269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.192269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.192269 (E_RNA) where: Base-Base interactions energy: -161.234 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.034 local terms energy: -90.924466 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -24.564 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -176.325235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.325235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.325235 (E_RNA) where: Base-Base interactions energy: -100.544 where: short stacking energy: -56.531 Base-Backbone interact. energy: -0.289 local terms energy: -75.492877 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -15.144 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -119.395943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.395943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.395943 (E_RNA) where: Base-Base interactions energy: -57.274 where: short stacking energy: -25.437 Base-Backbone interact. energy: -0.504 local terms energy: -61.618260 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -108.212124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.212124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.212124 (E_RNA) where: Base-Base interactions energy: -49.090 where: short stacking energy: -46.360 Base-Backbone interact. energy: -0.052 local terms energy: -59.070215 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -7.359 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -142.422446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.422446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.422446 (E_RNA) where: Base-Base interactions energy: -76.160 where: short stacking energy: -34.719 Base-Backbone interact. energy: -0.109 local terms energy: -66.152656 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -84.504993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.504993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.504993 (E_RNA) where: Base-Base interactions energy: -28.746 where: short stacking energy: -26.935 Base-Backbone interact. energy: 0.680 local terms energy: -56.439078 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -3.496 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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -87.401988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.401988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.401988 (E_RNA) where: Base-Base interactions energy: -33.997 where: short stacking energy: -30.753 Base-Backbone interact. energy: -0.166 local terms energy: -53.238382 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -9.513 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -4.707 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -76.092156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.092156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.092156 (E_RNA) where: Base-Base interactions energy: -29.487 where: short stacking energy: -11.181 Base-Backbone interact. energy: 0.330 local terms energy: -46.934871 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -2.212 tors. eta vs tors. theta energy: 2.031 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: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -251.272960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.272960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.272960 (E_RNA) where: Base-Base interactions energy: -165.813 where: short stacking energy: -77.337 Base-Backbone interact. energy: -0.125 local terms energy: -85.334673 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -240.557933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.557933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.557933 (E_RNA) where: Base-Base interactions energy: -146.855 where: short stacking energy: -63.840 Base-Backbone interact. energy: 0.617 local terms energy: -94.320228 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -236.498894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.498894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.498894 (E_RNA) where: Base-Base interactions energy: -157.759 where: short stacking energy: -63.262 Base-Backbone interact. energy: -0.328 local terms energy: -78.411617 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -161.090059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.090059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.090059 (E_RNA) where: Base-Base interactions energy: -100.381 where: short stacking energy: -54.820 Base-Backbone interact. energy: -0.605 local terms energy: -60.103794 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -7.292 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -103.214943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.214943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.214943 (E_RNA) where: Base-Base interactions energy: -36.585 where: short stacking energy: -27.675 Base-Backbone interact. energy: 2.617 local terms energy: -69.247239 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -4.020 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -111.829864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.829864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.829864 (E_RNA) where: Base-Base interactions energy: -53.444 where: short stacking energy: -31.240 Base-Backbone interact. energy: -0.114 local terms energy: -58.271648 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -100.490651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.490651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.490651 (E_RNA) where: Base-Base interactions energy: -40.512 where: short stacking energy: -40.082 Base-Backbone interact. energy: -0.058 local terms energy: -59.920531 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -95.796179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.796179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.796179 (E_RNA) where: Base-Base interactions energy: -36.213 where: short stacking energy: -31.224 Base-Backbone interact. energy: -1.816 local terms energy: -57.766758 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -90.444312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.444312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.444312 (E_RNA) where: Base-Base interactions energy: -34.325 where: short stacking energy: -33.415 Base-Backbone interact. energy: 1.227 local terms energy: -57.347262 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -91.075928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.075928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.075928 (E_RNA) where: Base-Base interactions energy: -40.140 where: short stacking energy: -34.577 Base-Backbone interact. energy: -0.092 local terms energy: -50.844485 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -255.433942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.433942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.433942 (E_RNA) where: Base-Base interactions energy: -169.716 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.013 local terms energy: -85.704912 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -247.695099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.695099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.695099 (E_RNA) where: Base-Base interactions energy: -155.198 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.068 local terms energy: -92.428680 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -20.895 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -249.714859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.714859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.714859 (E_RNA) where: Base-Base interactions energy: -169.426 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.007 local terms energy: -80.282155 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -176.548486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.548486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.548486 (E_RNA) where: Base-Base interactions energy: -98.607 where: short stacking energy: -55.457 Base-Backbone interact. energy: -0.272 local terms energy: -77.668857 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -118.912073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.912073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.912073 (E_RNA) where: Base-Base interactions energy: -56.997 where: short stacking energy: -27.241 Base-Backbone interact. energy: -0.161 local terms energy: -61.754034 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -94.954449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.954449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.954449 (E_RNA) where: Base-Base interactions energy: -37.759 where: short stacking energy: -37.759 Base-Backbone interact. energy: 1.359 local terms energy: -58.553657 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -133.837343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.837343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.837343 (E_RNA) where: Base-Base interactions energy: -67.304 where: short stacking energy: -36.266 Base-Backbone interact. energy: -0.072 local terms energy: -66.461822 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -90.894239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.894239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.894239 (E_RNA) where: Base-Base interactions energy: -25.627 where: short stacking energy: -25.627 Base-Backbone interact. energy: -0.450 local terms energy: -64.816677 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -81.794749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.794749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.794749 (E_RNA) where: Base-Base interactions energy: -34.209 where: short stacking energy: -34.209 Base-Backbone interact. energy: -0.353 local terms energy: -47.232212 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -80.543830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.543830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.543830 (E_RNA) where: Base-Base interactions energy: -19.167 where: short stacking energy: -17.160 Base-Backbone interact. energy: 0.068 local terms energy: -61.444886 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -4.338 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -254.427984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.427984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.427984 (E_RNA) where: Base-Base interactions energy: -164.144 where: short stacking energy: -77.844 Base-Backbone interact. energy: -0.045 local terms energy: -90.238220 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -21.752 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: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -251.068261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.068261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.068261 (E_RNA) where: Base-Base interactions energy: -158.232 where: short stacking energy: -80.054 Base-Backbone interact. energy: -0.091 local terms energy: -92.744449 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -253.308319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.308319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.308319 (E_RNA) where: Base-Base interactions energy: -165.595 where: short stacking energy: -64.941 Base-Backbone interact. energy: -0.049 local terms energy: -87.663749 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -19.280 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: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -189.201898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.201898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.201898 (E_RNA) where: Base-Base interactions energy: -116.578 where: short stacking energy: -52.222 Base-Backbone interact. energy: -1.116 local terms energy: -71.507788 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -14.547 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -102.211184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.211184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.211184 (E_RNA) where: Base-Base interactions energy: -33.265 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.859 local terms energy: -68.086472 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -152.910700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.910700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.910700 (E_RNA) where: Base-Base interactions energy: -83.710 where: short stacking energy: -38.067 Base-Backbone interact. energy: -0.331 local terms energy: -68.869989 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -86.912600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.912600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.912600 (E_RNA) where: Base-Base interactions energy: -21.581 where: short stacking energy: -18.331 Base-Backbone interact. energy: -0.098 local terms energy: -65.233467 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -96.606992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.606992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.606992 (E_RNA) where: Base-Base interactions energy: -36.232 where: short stacking energy: -24.718 Base-Backbone interact. energy: 1.207 local terms energy: -61.581419 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -10.545 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -88.085458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.085458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.085458 (E_RNA) where: Base-Base interactions energy: -35.043 where: short stacking energy: -25.151 Base-Backbone interact. energy: -0.691 local terms energy: -52.351728 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -87.951535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.951535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.951535 (E_RNA) where: Base-Base interactions energy: -29.471 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.300 local terms energy: -58.180591 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -250.638808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.638808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.638808 (E_RNA) where: Base-Base interactions energy: -165.961 where: short stacking energy: -74.464 Base-Backbone interact. energy: -0.297 local terms energy: -84.380754 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -21.791 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -253.528121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.528121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.528121 (E_RNA) where: Base-Base interactions energy: -163.888 where: short stacking energy: -79.497 Base-Backbone interact. energy: -0.012 local terms energy: -89.627853 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -12.153 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: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -257.944755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.944755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.944755 (E_RNA) where: Base-Base interactions energy: -171.277 where: short stacking energy: -80.086 Base-Backbone interact. energy: -0.045 local terms energy: -86.622898 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -203.675432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.675432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.675432 (E_RNA) where: Base-Base interactions energy: -133.617 where: short stacking energy: -57.840 Base-Backbone interact. energy: 6.717 local terms energy: -76.775446 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -14.089 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: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -150.912727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.912727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.912727 (E_RNA) where: Base-Base interactions energy: -81.212 where: short stacking energy: -51.472 Base-Backbone interact. energy: 0.500 local terms energy: -70.200659 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -129.365675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.365675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.365675 (E_RNA) where: Base-Base interactions energy: -50.552 where: short stacking energy: -41.476 Base-Backbone interact. energy: -0.091 local terms energy: -78.723546 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -98.068381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.068381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.068381 (E_RNA) where: Base-Base interactions energy: -37.444 where: short stacking energy: -37.329 Base-Backbone interact. energy: -0.012 local terms energy: -60.612330 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -100.820621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.820621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.820621 (E_RNA) where: Base-Base interactions energy: -32.139 where: short stacking energy: -31.145 Base-Backbone interact. energy: -0.727 local terms energy: -67.954311 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -87.281808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.281808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.281808 (E_RNA) where: Base-Base interactions energy: -34.170 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.093 local terms energy: -53.019497 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -0.776 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -83.480465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.480465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.480465 (E_RNA) where: Base-Base interactions energy: -38.989 where: short stacking energy: -21.663 Base-Backbone interact. energy: 0.557 local terms energy: -45.048814 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: 4.420 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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -258.743884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.743884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.743884 (E_RNA) where: Base-Base interactions energy: -167.180 where: short stacking energy: -74.080 Base-Backbone interact. energy: -0.255 local terms energy: -91.308968 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -251.767063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.767063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.767063 (E_RNA) where: Base-Base interactions energy: -166.294 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.211 local terms energy: -85.262218 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -258.160530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.160530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.160530 (E_RNA) where: Base-Base interactions energy: -167.645 where: short stacking energy: -77.376 Base-Backbone interact. energy: -0.018 local terms energy: -90.497698 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -149.964769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.964769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.964769 (E_RNA) where: Base-Base interactions energy: -81.658 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.073 local terms energy: -68.233932 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -173.233562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.233562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.233562 (E_RNA) where: Base-Base interactions energy: -96.949 where: short stacking energy: -43.166 Base-Backbone interact. energy: 0.041 local terms energy: -76.325998 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -103.240080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.240080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.240080 (E_RNA) where: Base-Base interactions energy: -45.598 where: short stacking energy: -39.334 Base-Backbone interact. energy: -0.385 local terms energy: -57.257074 where: bonds (distance) C4'-P energy: -4.216 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -6.923 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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -99.816647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.816647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.816647 (E_RNA) where: Base-Base interactions energy: -42.073 where: short stacking energy: -19.761 Base-Backbone interact. energy: -0.100 local terms energy: -57.643581 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -82.777241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.777241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.777241 (E_RNA) where: Base-Base interactions energy: -34.431 where: short stacking energy: -29.823 Base-Backbone interact. energy: 0.392 local terms energy: -48.738026 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -2.086 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -89.478413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.478413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.478413 (E_RNA) where: Base-Base interactions energy: -26.828 where: short stacking energy: -20.717 Base-Backbone interact. energy: -0.290 local terms energy: -62.361162 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -9.812 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -87.359757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.359757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.359757 (E_RNA) where: Base-Base interactions energy: -26.257 where: short stacking energy: -18.547 Base-Backbone interact. energy: -0.232 local terms energy: -60.871151 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -3.377 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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -259.387500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.387500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.387500 (E_RNA) where: Base-Base interactions energy: -169.417 where: short stacking energy: -80.937 Base-Backbone interact. energy: -0.120 local terms energy: -89.850870 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -249.362054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.362054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.362054 (E_RNA) where: Base-Base interactions energy: -157.646 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.095 local terms energy: -91.620982 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -22.963 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: 380 Temperature: 1.000000 Total energy: -256.190480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.190480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.190480 (E_RNA) where: Base-Base interactions energy: -159.713 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.091 local terms energy: -96.386997 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -158.740787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.740787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.740787 (E_RNA) where: Base-Base interactions energy: -81.306 where: short stacking energy: -51.308 Base-Backbone interact. energy: -0.220 local terms energy: -77.215116 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -11.135 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -157.031051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.031051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.031051 (E_RNA) where: Base-Base interactions energy: -89.585 where: short stacking energy: -49.418 Base-Backbone interact. energy: -0.107 local terms energy: -67.339245 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -108.437908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.437908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.437908 (E_RNA) where: Base-Base interactions energy: -59.788 where: short stacking energy: -23.155 Base-Backbone interact. energy: -0.291 local terms energy: -48.359315 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -92.334561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.334561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.334561 (E_RNA) where: Base-Base interactions energy: -47.057 where: short stacking energy: -23.541 Base-Backbone interact. energy: 0.667 local terms energy: -45.944379 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -6.492 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -98.809148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.809148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.809148 (E_RNA) where: Base-Base interactions energy: -32.098 where: short stacking energy: -31.533 Base-Backbone interact. energy: -0.113 local terms energy: -66.597602 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -9.846 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: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -90.987968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.987968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.987968 (E_RNA) where: Base-Base interactions energy: -31.701 where: short stacking energy: -31.632 Base-Backbone interact. energy: -0.025 local terms energy: -59.262064 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -3.903 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: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -77.346881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.346881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.346881 (E_RNA) where: Base-Base interactions energy: -31.976 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.198 local terms energy: -45.172579 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: 2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -249.748241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.748241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.748241 (E_RNA) where: Base-Base interactions energy: -160.599 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.230 local terms energy: -88.919665 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -23.164 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -256.550060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.550060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.550060 (E_RNA) where: Base-Base interactions energy: -164.236 where: short stacking energy: -70.163 Base-Backbone interact. energy: -0.100 local terms energy: -92.213880 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -243.200702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.200702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.200702 (E_RNA) where: Base-Base interactions energy: -156.740 where: short stacking energy: -79.584 Base-Backbone interact. energy: -0.003 local terms energy: -86.457756 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -179.456918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.456918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.456918 (E_RNA) where: Base-Base interactions energy: -107.745 where: short stacking energy: -45.729 Base-Backbone interact. energy: -0.186 local terms energy: -71.525903 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -157.003579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.003579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.003579 (E_RNA) where: Base-Base interactions energy: -87.346 where: short stacking energy: -47.187 Base-Backbone interact. energy: -0.156 local terms energy: -69.501662 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -6.906 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -113.909824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.909824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.909824 (E_RNA) where: Base-Base interactions energy: -51.700 where: short stacking energy: -27.033 Base-Backbone interact. energy: -0.435 local terms energy: -61.775308 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -100.409666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.409666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.409666 (E_RNA) where: Base-Base interactions energy: -45.961 where: short stacking energy: -48.761 Base-Backbone interact. energy: -0.308 local terms energy: -54.140966 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -9.332 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -84.386199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.386199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.386199 (E_RNA) where: Base-Base interactions energy: -37.332 where: short stacking energy: -25.705 Base-Backbone interact. energy: 0.148 local terms energy: -47.201941 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -6.073 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -83.383331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.383331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.383331 (E_RNA) where: Base-Base interactions energy: -36.400 where: short stacking energy: -23.441 Base-Backbone interact. energy: -0.235 local terms energy: -46.748506 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: 1.340 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -87.851412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.851412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.851412 (E_RNA) where: Base-Base interactions energy: -24.635 where: short stacking energy: -23.662 Base-Backbone interact. energy: -0.093 local terms energy: -63.123247 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -256.598128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.598128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.598128 (E_RNA) where: Base-Base interactions energy: -161.070 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.055 local terms energy: -95.473117 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -24.872 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -253.340367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.340367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.340367 (E_RNA) where: Base-Base interactions energy: -157.815 where: short stacking energy: -65.870 Base-Backbone interact. energy: -0.015 local terms energy: -95.510291 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -249.204662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.204662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.204662 (E_RNA) where: Base-Base interactions energy: -162.151 where: short stacking energy: -75.794 Base-Backbone interact. energy: -0.003 local terms energy: -87.051387 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -26.246 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -195.042942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.042942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.042942 (E_RNA) where: Base-Base interactions energy: -108.772 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.033 local terms energy: -86.238334 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -107.801290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.801290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.801290 (E_RNA) where: Base-Base interactions energy: -37.804 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.249 local terms energy: -69.748413 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -6.295 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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -106.338313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.338313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.338313 (E_RNA) where: Base-Base interactions energy: -55.481 where: short stacking energy: -28.153 Base-Backbone interact. energy: -0.470 local terms energy: -50.387763 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -10.219 flat angles C4'-P-C4' energy: -9.596 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -7.214 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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -97.284367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.284367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.284367 (E_RNA) where: Base-Base interactions energy: -42.709 where: short stacking energy: -31.789 Base-Backbone interact. energy: -0.232 local terms energy: -54.344035 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -103.933358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.933358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.933358 (E_RNA) where: Base-Base interactions energy: -39.454 where: short stacking energy: -30.727 Base-Backbone interact. energy: 0.113 local terms energy: -64.592375 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -8.207 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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -85.156981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.156981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.156981 (E_RNA) where: Base-Base interactions energy: -38.824 where: short stacking energy: -30.020 Base-Backbone interact. energy: -0.009 local terms energy: -46.324028 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: 5.682 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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -77.569284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.569284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.569284 (E_RNA) where: Base-Base interactions energy: -26.056 where: short stacking energy: -20.167 Base-Backbone interact. energy: 4.675 local terms energy: -56.188112 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: 1.095 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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -249.042810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.042810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.042810 (E_RNA) where: Base-Base interactions energy: -153.617 where: short stacking energy: -62.242 Base-Backbone interact. energy: -0.206 local terms energy: -95.220574 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -252.857995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.857995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.857995 (E_RNA) where: Base-Base interactions energy: -157.630 where: short stacking energy: -69.755 Base-Backbone interact. energy: -0.002 local terms energy: -95.226854 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -234.447747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.447747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.447747 (E_RNA) where: Base-Base interactions energy: -152.317 where: short stacking energy: -65.328 Base-Backbone interact. energy: -0.411 local terms energy: -81.719726 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -182.636993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.636993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.636993 (E_RNA) where: Base-Base interactions energy: -107.184 where: short stacking energy: -52.307 Base-Backbone interact. energy: -0.128 local terms energy: -75.325121 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -109.975543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.975543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.975543 (E_RNA) where: Base-Base interactions energy: -40.158 where: short stacking energy: -39.478 Base-Backbone interact. energy: -0.030 local terms energy: -69.786998 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -120.168521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.168521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.168521 (E_RNA) where: Base-Base interactions energy: -46.834 where: short stacking energy: -36.184 Base-Backbone interact. energy: -0.164 local terms energy: -73.171093 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -7.789 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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -96.904840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.904840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.904840 (E_RNA) where: Base-Base interactions energy: -43.219 where: short stacking energy: -24.949 Base-Backbone interact. energy: -0.376 local terms energy: -53.309579 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -92.790730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.790730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.790730 (E_RNA) where: Base-Base interactions energy: -32.301 where: short stacking energy: -24.592 Base-Backbone interact. energy: -0.145 local terms energy: -60.345002 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -0.841 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -88.756563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.756563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.756563 (E_RNA) where: Base-Base interactions energy: -31.590 where: short stacking energy: -26.088 Base-Backbone interact. energy: -0.196 local terms energy: -56.970816 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -83.047789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.047789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.047789 (E_RNA) where: Base-Base interactions energy: -32.467 where: short stacking energy: -19.785 Base-Backbone interact. energy: -0.307 local terms energy: -50.273389 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -10.375 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -263.138257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.138257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.138257 (E_RNA) where: Base-Base interactions energy: -170.437 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.029 local terms energy: -92.671292 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -262.068258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.068258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.068258 (E_RNA) where: Base-Base interactions energy: -172.652 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.052 local terms energy: -89.364486 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -26.310 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: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -237.564732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.564732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.564732 (E_RNA) where: Base-Base interactions energy: -152.548 where: short stacking energy: -75.021 Base-Backbone interact. energy: -0.072 local terms energy: -84.945227 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -19.909 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -195.563635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.563635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.563635 (E_RNA) where: Base-Base interactions energy: -119.995 where: short stacking energy: -67.293 Base-Backbone interact. energy: -0.036 local terms energy: -75.532846 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -22.515 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -142.919595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.919595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.919595 (E_RNA) where: Base-Base interactions energy: -68.703 where: short stacking energy: -54.730 Base-Backbone interact. energy: -0.365 local terms energy: -73.851655 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -136.611646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.611646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.611646 (E_RNA) where: Base-Base interactions energy: -71.937 where: short stacking energy: -45.698 Base-Backbone interact. energy: -0.094 local terms energy: -64.580837 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -11.412 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -110.303670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.303670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.303670 (E_RNA) where: Base-Base interactions energy: -42.259 where: short stacking energy: -43.122 Base-Backbone interact. energy: -0.453 local terms energy: -67.591009 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -87.089772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.089772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.089772 (E_RNA) where: Base-Base interactions energy: -25.033 where: short stacking energy: -20.303 Base-Backbone interact. energy: -0.187 local terms energy: -61.869415 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: 0.601 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: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -90.370771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.370771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.370771 (E_RNA) where: Base-Base interactions energy: -32.345 where: short stacking energy: -31.427 Base-Backbone interact. energy: -0.150 local terms energy: -57.875938 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -84.051032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.051032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.051032 (E_RNA) where: Base-Base interactions energy: -31.736 where: short stacking energy: -27.211 Base-Backbone interact. energy: -0.199 local terms energy: -52.115130 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: 0.106 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -247.657008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.657008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.657008 (E_RNA) where: Base-Base interactions energy: -154.563 where: short stacking energy: -71.797 Base-Backbone interact. energy: -0.004 local terms energy: -93.089332 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -252.622388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.622388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.622388 (E_RNA) where: Base-Base interactions energy: -159.984 where: short stacking energy: -74.923 Base-Backbone interact. energy: 0.657 local terms energy: -93.295675 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -237.732568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.732568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.732568 (E_RNA) where: Base-Base interactions energy: -153.520 where: short stacking energy: -72.105 Base-Backbone interact. energy: -0.262 local terms energy: -83.950329 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -196.547738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.547738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.547738 (E_RNA) where: Base-Base interactions energy: -129.937 where: short stacking energy: -54.890 Base-Backbone interact. energy: -0.412 local terms energy: -66.198549 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -102.919781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.919781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.919781 (E_RNA) where: Base-Base interactions energy: -37.967 where: short stacking energy: -37.967 Base-Backbone interact. energy: -0.365 local terms energy: -64.588464 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -9.633 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -121.739593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.739593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.739593 (E_RNA) where: Base-Base interactions energy: -54.291 where: short stacking energy: -37.216 Base-Backbone interact. energy: -0.160 local terms energy: -67.288459 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -111.850470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.850470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.850470 (E_RNA) where: Base-Base interactions energy: -44.979 where: short stacking energy: -33.823 Base-Backbone interact. energy: -0.923 local terms energy: -65.948752 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -94.920483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.920483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.920483 (E_RNA) where: Base-Base interactions energy: -34.812 where: short stacking energy: -28.289 Base-Backbone interact. energy: -1.248 local terms energy: -58.860281 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -3.349 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: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -89.262442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.262442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.262442 (E_RNA) where: Base-Base interactions energy: -33.313 where: short stacking energy: -26.146 Base-Backbone interact. energy: -1.197 local terms energy: -54.751809 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -82.217545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.217545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.217545 (E_RNA) where: Base-Base interactions energy: -26.739 where: short stacking energy: -20.613 Base-Backbone interact. energy: 3.351 local terms energy: -58.829873 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -256.277243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.277243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.277243 (E_RNA) where: Base-Base interactions energy: -162.956 where: short stacking energy: -77.961 Base-Backbone interact. energy: 0.449 local terms energy: -93.769786 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -247.666301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.666301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.666301 (E_RNA) where: Base-Base interactions energy: -162.360 where: short stacking energy: -71.047 Base-Backbone interact. energy: -0.454 local terms energy: -84.853257 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -23.776 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -244.405897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.405897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.405897 (E_RNA) where: Base-Base interactions energy: -148.620 where: short stacking energy: -74.706 Base-Backbone interact. energy: -0.016 local terms energy: -95.769540 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -181.283007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.283007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.283007 (E_RNA) where: Base-Base interactions energy: -113.107 where: short stacking energy: -60.673 Base-Backbone interact. energy: -0.138 local terms energy: -68.038676 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -109.501052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.501052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.501052 (E_RNA) where: Base-Base interactions energy: -39.516 where: short stacking energy: -34.063 Base-Backbone interact. energy: -0.230 local terms energy: -69.755516 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -120.624948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.624948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.624948 (E_RNA) where: Base-Base interactions energy: -50.954 where: short stacking energy: -47.398 Base-Backbone interact. energy: -0.242 local terms energy: -69.429392 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -9.905 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: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -93.858597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.858597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.858597 (E_RNA) where: Base-Base interactions energy: -26.931 where: short stacking energy: -26.931 Base-Backbone interact. energy: -0.191 local terms energy: -66.736704 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -104.651219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.651219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.651219 (E_RNA) where: Base-Base interactions energy: -50.015 where: short stacking energy: -47.776 Base-Backbone interact. energy: -0.107 local terms energy: -54.529528 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -81.152713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.152713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.152713 (E_RNA) where: Base-Base interactions energy: -30.212 where: short stacking energy: -26.047 Base-Backbone interact. energy: -0.233 local terms energy: -50.708504 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -91.101527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.101527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.101527 (E_RNA) where: Base-Base interactions energy: -45.789 where: short stacking energy: -31.380 Base-Backbone interact. energy: -0.427 local terms energy: -44.886062 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -7.581 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -259.079893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.079893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.079893 (E_RNA) where: Base-Base interactions energy: -165.937 where: short stacking energy: -85.166 Base-Backbone interact. energy: 0.069 local terms energy: -93.211941 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -235.022246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.022246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.022246 (E_RNA) where: Base-Base interactions energy: -156.143 where: short stacking energy: -68.866 Base-Backbone interact. energy: -0.289 local terms energy: -78.590486 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -238.647703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.647703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.647703 (E_RNA) where: Base-Base interactions energy: -152.315 where: short stacking energy: -67.952 Base-Backbone interact. energy: -0.001 local terms energy: -86.331110 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -20.642 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -168.840543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.840543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.840543 (E_RNA) where: Base-Base interactions energy: -102.133 where: short stacking energy: -52.781 Base-Backbone interact. energy: -0.218 local terms energy: -66.489810 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -10.136 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -115.097461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.097461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.097461 (E_RNA) where: Base-Base interactions energy: -57.523 where: short stacking energy: -33.647 Base-Backbone interact. energy: -0.212 local terms energy: -57.362915 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -165.309901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.309901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.309901 (E_RNA) where: Base-Base interactions energy: -92.587 where: short stacking energy: -42.537 Base-Backbone interact. energy: -0.196 local terms energy: -72.527208 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -103.879847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.879847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.879847 (E_RNA) where: Base-Base interactions energy: -39.665 where: short stacking energy: -31.846 Base-Backbone interact. energy: -0.604 local terms energy: -63.610851 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -95.602184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.602184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.602184 (E_RNA) where: Base-Base interactions energy: -41.571 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.193 local terms energy: -53.837926 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: 0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -83.914799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.914799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.914799 (E_RNA) where: Base-Base interactions energy: -28.674 where: short stacking energy: -24.010 Base-Backbone interact. energy: 0.848 local terms energy: -56.089438 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -82.808614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.808614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.808614 (E_RNA) where: Base-Base interactions energy: -33.044 where: short stacking energy: -32.145 Base-Backbone interact. energy: -0.123 local terms energy: -49.641403 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -6.189 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: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -256.078159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.078159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.078159 (E_RNA) where: Base-Base interactions energy: -172.395 where: short stacking energy: -73.995 Base-Backbone interact. energy: -0.218 local terms energy: -83.465241 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -248.108074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.108074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.108074 (E_RNA) where: Base-Base interactions energy: -164.067 where: short stacking energy: -73.013 Base-Backbone interact. energy: -0.004 local terms energy: -84.036843 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -243.296607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.296607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.296607 (E_RNA) where: Base-Base interactions energy: -161.245 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.045 local terms energy: -82.007392 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -18.762 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: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -165.200829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.200829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.200829 (E_RNA) where: Base-Base interactions energy: -102.244 where: short stacking energy: -50.486 Base-Backbone interact. energy: 0.340 local terms energy: -63.296152 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -9.874 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -183.859161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.859161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.859161 (E_RNA) where: Base-Base interactions energy: -107.935 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.054 local terms energy: -75.870727 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -108.125642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.125642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.125642 (E_RNA) where: Base-Base interactions energy: -42.358 where: short stacking energy: -40.946 Base-Backbone interact. energy: -0.333 local terms energy: -65.434838 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -115.159054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.159054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.159054 (E_RNA) where: Base-Base interactions energy: -52.634 where: short stacking energy: -38.350 Base-Backbone interact. energy: -0.077 local terms energy: -62.447303 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -96.315713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.315713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.315713 (E_RNA) where: Base-Base interactions energy: -38.170 where: short stacking energy: -37.904 Base-Backbone interact. energy: 0.123 local terms energy: -58.268058 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -6.549 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: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -86.392929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.392929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.392929 (E_RNA) where: Base-Base interactions energy: -27.470 where: short stacking energy: -27.470 Base-Backbone interact. energy: -0.172 local terms energy: -58.750942 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -1.160 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: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -81.985853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.985853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.985853 (E_RNA) where: Base-Base interactions energy: -25.756 where: short stacking energy: -18.322 Base-Backbone interact. energy: -0.669 local terms energy: -55.560778 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -4.982 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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -247.909586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.909586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.909586 (E_RNA) where: Base-Base interactions energy: -162.521 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.067 local terms energy: -85.321296 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -237.006627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.006627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.006627 (E_RNA) where: Base-Base interactions energy: -149.554 where: short stacking energy: -65.297 Base-Backbone interact. energy: -0.014 local terms energy: -87.438202 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -246.080322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.080322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.080322 (E_RNA) where: Base-Base interactions energy: -155.446 where: short stacking energy: -70.042 Base-Backbone interact. energy: -0.029 local terms energy: -90.605343 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -183.979272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.979272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.979272 (E_RNA) where: Base-Base interactions energy: -100.342 where: short stacking energy: -59.669 Base-Backbone interact. energy: -0.008 local terms energy: -83.629162 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -166.401724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.401724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.401724 (E_RNA) where: Base-Base interactions energy: -94.837 where: short stacking energy: -42.066 Base-Backbone interact. energy: -0.747 local terms energy: -70.818373 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -116.966419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.966419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.966419 (E_RNA) where: Base-Base interactions energy: -46.201 where: short stacking energy: -45.503 Base-Backbone interact. energy: -0.129 local terms energy: -70.637039 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -123.173619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.173619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.173619 (E_RNA) where: Base-Base interactions energy: -62.811 where: short stacking energy: -31.373 Base-Backbone interact. energy: -0.220 local terms energy: -60.142004 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: 1.538 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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -84.512666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.512666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.512666 (E_RNA) where: Base-Base interactions energy: -29.613 where: short stacking energy: -26.573 Base-Backbone interact. energy: -0.306 local terms energy: -54.593914 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -94.914606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.914606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.914606 (E_RNA) where: Base-Base interactions energy: -35.992 where: short stacking energy: -35.992 Base-Backbone interact. energy: -0.145 local terms energy: -58.777835 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -85.955581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.955581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.955581 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -14.041 Base-Backbone interact. energy: 0.089 local terms energy: -58.048202 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -245.151006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.151006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.151006 (E_RNA) where: Base-Base interactions energy: -157.902 where: short stacking energy: -75.487 Base-Backbone interact. energy: -0.008 local terms energy: -87.241007 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -24.209 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -247.099661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.099661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.099661 (E_RNA) where: Base-Base interactions energy: -156.367 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.003 local terms energy: -90.729939 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -243.081277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.081277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.081277 (E_RNA) where: Base-Base interactions energy: -153.929 where: short stacking energy: -75.070 Base-Backbone interact. energy: -0.135 local terms energy: -89.017226 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -23.573 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -173.805038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.805038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.805038 (E_RNA) where: Base-Base interactions energy: -100.204 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.075 local terms energy: -73.526019 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -15.452 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: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -178.882182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.882182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.882182 (E_RNA) where: Base-Base interactions energy: -102.352 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.693 local terms energy: -75.837489 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -10.716 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -111.943701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.943701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.943701 (E_RNA) where: Base-Base interactions energy: -47.921 where: short stacking energy: -34.771 Base-Backbone interact. energy: -0.459 local terms energy: -63.563351 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -99.018417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.018417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.018417 (E_RNA) where: Base-Base interactions energy: -39.827 where: short stacking energy: -39.827 Base-Backbone interact. energy: -0.175 local terms energy: -59.016791 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -4.806 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -102.139315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.139315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.139315 (E_RNA) where: Base-Base interactions energy: -41.390 where: short stacking energy: -39.560 Base-Backbone interact. energy: -0.258 local terms energy: -60.491431 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -96.730092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.730092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.730092 (E_RNA) where: Base-Base interactions energy: -52.624 where: short stacking energy: -31.571 Base-Backbone interact. energy: -0.386 local terms energy: -43.720278 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -1.261 tors. eta vs tors. theta energy: 2.390 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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -83.636411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.636411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.636411 (E_RNA) where: Base-Base interactions energy: -29.722 where: short stacking energy: -23.755 Base-Backbone interact. energy: 0.534 local terms energy: -54.448843 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -255.532454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.532454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.532454 (E_RNA) where: Base-Base interactions energy: -169.017 where: short stacking energy: -76.365 Base-Backbone interact. energy: -0.058 local terms energy: -86.457259 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -249.047271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.047271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.047271 (E_RNA) where: Base-Base interactions energy: -163.311 where: short stacking energy: -68.737 Base-Backbone interact. energy: -0.140 local terms energy: -85.595883 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -237.225625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.225625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.225625 (E_RNA) where: Base-Base interactions energy: -151.388 where: short stacking energy: -69.235 Base-Backbone interact. energy: 0.350 local terms energy: -86.187762 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -171.644130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.644130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.644130 (E_RNA) where: Base-Base interactions energy: -93.178 where: short stacking energy: -47.208 Base-Backbone interact. energy: -0.002 local terms energy: -78.463888 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -190.483084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.483084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.483084 (E_RNA) where: Base-Base interactions energy: -120.034 where: short stacking energy: -58.591 Base-Backbone interact. energy: -0.566 local terms energy: -69.882793 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -11.734 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -102.329591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.329591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.329591 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -36.375 Base-Backbone interact. energy: -0.239 local terms energy: -61.769522 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -8.504 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: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -107.881519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.881519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.881519 (E_RNA) where: Base-Base interactions energy: -45.023 where: short stacking energy: -35.356 Base-Backbone interact. energy: -0.263 local terms energy: -62.596005 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -97.111228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.111228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.111228 (E_RNA) where: Base-Base interactions energy: -39.590 where: short stacking energy: -17.849 Base-Backbone interact. energy: -0.241 local terms energy: -57.280013 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -89.770279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.770279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.770279 (E_RNA) where: Base-Base interactions energy: -39.904 where: short stacking energy: -33.214 Base-Backbone interact. energy: 0.214 local terms energy: -50.079812 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -1.799 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -84.489894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.489894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.489894 (E_RNA) where: Base-Base interactions energy: -22.448 where: short stacking energy: -22.448 Base-Backbone interact. energy: -0.072 local terms energy: -61.970634 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -247.902787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.902787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.902787 (E_RNA) where: Base-Base interactions energy: -160.649 where: short stacking energy: -72.826 Base-Backbone interact. energy: -0.112 local terms energy: -87.142252 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -24.746 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: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -249.942560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.942560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.942560 (E_RNA) where: Base-Base interactions energy: -164.064 where: short stacking energy: -75.422 Base-Backbone interact. energy: -0.062 local terms energy: -85.816731 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -21.469 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: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -242.007825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.007825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.007825 (E_RNA) where: Base-Base interactions energy: -158.368 where: short stacking energy: -76.980 Base-Backbone interact. energy: 0.834 local terms energy: -84.473798 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -24.534 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: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -164.497919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.497919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.497919 (E_RNA) where: Base-Base interactions energy: -101.196 where: short stacking energy: -48.094 Base-Backbone interact. energy: -0.225 local terms energy: -63.077692 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -235.569851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.569851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.569851 (E_RNA) where: Base-Base interactions energy: -151.981 where: short stacking energy: -72.890 Base-Backbone interact. energy: 0.302 local terms energy: -83.891163 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -111.097672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.097672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.097672 (E_RNA) where: Base-Base interactions energy: -46.018 where: short stacking energy: -35.317 Base-Backbone interact. energy: 0.149 local terms energy: -65.228281 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -9.112 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -126.913203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.913203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.913203 (E_RNA) where: Base-Base interactions energy: -62.231 where: short stacking energy: -41.285 Base-Backbone interact. energy: -0.113 local terms energy: -64.569776 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -90.920778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.920778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.920778 (E_RNA) where: Base-Base interactions energy: -30.803 where: short stacking energy: -30.803 Base-Backbone interact. energy: -0.189 local terms energy: -59.929522 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -102.646947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.646947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.646947 (E_RNA) where: Base-Base interactions energy: -52.728 where: short stacking energy: -27.411 Base-Backbone interact. energy: -1.259 local terms energy: -48.659398 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -77.779003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.779003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.779003 (E_RNA) where: Base-Base interactions energy: -25.869 where: short stacking energy: -24.845 Base-Backbone interact. energy: 0.659 local terms energy: -52.568768 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: 2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -257.994970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.994970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.994970 (E_RNA) where: Base-Base interactions energy: -167.548 where: short stacking energy: -76.926 Base-Backbone interact. energy: -1.003 local terms energy: -89.443051 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -19.303 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -251.320880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.320880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.320880 (E_RNA) where: Base-Base interactions energy: -163.566 where: short stacking energy: -78.195 Base-Backbone interact. energy: -0.008 local terms energy: -87.747351 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -25.499 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: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -240.081493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.081493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.081493 (E_RNA) where: Base-Base interactions energy: -156.260 where: short stacking energy: -74.509 Base-Backbone interact. energy: -0.010 local terms energy: -83.811946 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -20.343 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -228.853949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.853949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.853949 (E_RNA) where: Base-Base interactions energy: -146.919 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.249 local terms energy: -81.686314 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -153.417750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.417750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.417750 (E_RNA) where: Base-Base interactions energy: -78.255 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.132 local terms energy: -75.030734 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -100.508225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.508225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.508225 (E_RNA) where: Base-Base interactions energy: -36.388 where: short stacking energy: -36.388 Base-Backbone interact. energy: -0.239 local terms energy: -63.880575 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -85.232891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.232891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.232891 (E_RNA) where: Base-Base interactions energy: -30.046 where: short stacking energy: -27.149 Base-Backbone interact. energy: 0.499 local terms energy: -55.685484 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -92.397769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.397769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.397769 (E_RNA) where: Base-Base interactions energy: -33.548 where: short stacking energy: -19.303 Base-Backbone interact. energy: -0.224 local terms energy: -58.625359 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: 0.108 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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -82.589505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.589505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.589505 (E_RNA) where: Base-Base interactions energy: -19.530 where: short stacking energy: -17.334 Base-Backbone interact. energy: 0.785 local terms energy: -63.844696 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: 1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -80.521434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.521434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.521434 (E_RNA) where: Base-Base interactions energy: -30.355 where: short stacking energy: -30.489 Base-Backbone interact. energy: -0.242 local terms energy: -49.925378 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -261.823085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.823085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.823085 (E_RNA) where: Base-Base interactions energy: -172.116 where: short stacking energy: -74.157 Base-Backbone interact. energy: -0.060 local terms energy: -89.647299 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -251.290958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.290958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.290958 (E_RNA) where: Base-Base interactions energy: -154.285 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.021 local terms energy: -96.985166 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -235.332989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.332989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.332989 (E_RNA) where: Base-Base interactions energy: -156.059 where: short stacking energy: -67.026 Base-Backbone interact. energy: -0.121 local terms energy: -79.152954 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -234.198623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.198623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.198623 (E_RNA) where: Base-Base interactions energy: -148.211 where: short stacking energy: -68.386 Base-Backbone interact. energy: -0.016 local terms energy: -85.971433 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -23.554 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: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -185.668763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.668763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.668763 (E_RNA) where: Base-Base interactions energy: -105.869 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.052 local terms energy: -79.747856 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -104.323769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.323769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.323769 (E_RNA) where: Base-Base interactions energy: -40.682 where: short stacking energy: -40.671 Base-Backbone interact. energy: 0.091 local terms energy: -63.732561 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -98.640038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.640038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.640038 (E_RNA) where: Base-Base interactions energy: -32.178 where: short stacking energy: -23.268 Base-Backbone interact. energy: -0.370 local terms energy: -66.091902 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -5.078 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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -95.223757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.223757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.223757 (E_RNA) where: Base-Base interactions energy: -35.492 where: short stacking energy: -29.103 Base-Backbone interact. energy: -0.240 local terms energy: -59.491591 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -4.726 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -86.220039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.220039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.220039 (E_RNA) where: Base-Base interactions energy: -25.237 where: short stacking energy: -24.609 Base-Backbone interact. energy: -1.867 local terms energy: -59.115996 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -3.726 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -83.407944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.407944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.407944 (E_RNA) where: Base-Base interactions energy: -30.909 where: short stacking energy: -22.265 Base-Backbone interact. energy: -0.329 local terms energy: -52.170178 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: 3.950 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: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -261.221527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.221527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.221527 (E_RNA) where: Base-Base interactions energy: -172.498 where: short stacking energy: -80.832 Base-Backbone interact. energy: 0.290 local terms energy: -89.013652 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -246.698543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.698543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.698543 (E_RNA) where: Base-Base interactions energy: -161.226 where: short stacking energy: -76.699 Base-Backbone interact. energy: 2.189 local terms energy: -87.661594 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -241.455639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.455639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.455639 (E_RNA) where: Base-Base interactions energy: -149.453 where: short stacking energy: -76.854 Base-Backbone interact. energy: -0.036 local terms energy: -91.966879 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -226.324070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.324070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.324070 (E_RNA) where: Base-Base interactions energy: -137.870 where: short stacking energy: -61.623 Base-Backbone interact. energy: -0.028 local terms energy: -88.425347 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -187.342631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.342631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.342631 (E_RNA) where: Base-Base interactions energy: -111.134 where: short stacking energy: -54.679 Base-Backbone interact. energy: -0.153 local terms energy: -76.056154 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -17.876 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -104.940248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.940248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.940248 (E_RNA) where: Base-Base interactions energy: -45.435 where: short stacking energy: -44.543 Base-Backbone interact. energy: -0.184 local terms energy: -59.321073 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -4.360 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: 395 Temperature: 1.200000 Total energy: -95.308647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.308647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.308647 (E_RNA) where: Base-Base interactions energy: -42.558 where: short stacking energy: -29.397 Base-Backbone interact. energy: -0.458 local terms energy: -52.292373 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: 0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -94.179407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.179407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.179407 (E_RNA) where: Base-Base interactions energy: -29.240 where: short stacking energy: -26.103 Base-Backbone interact. energy: 0.441 local terms energy: -65.380779 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -86.319321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.319321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.319321 (E_RNA) where: Base-Base interactions energy: -28.431 where: short stacking energy: -17.308 Base-Backbone interact. energy: -0.356 local terms energy: -57.532326 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -76.999335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.999335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.999335 (E_RNA) where: Base-Base interactions energy: -26.080 where: short stacking energy: -11.429 Base-Backbone interact. energy: -0.499 local terms energy: -50.420382 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: 2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -260.431232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.431232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.431232 (E_RNA) where: Base-Base interactions energy: -166.474 where: short stacking energy: -82.758 Base-Backbone interact. energy: -0.095 local terms energy: -93.861869 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -23.751 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: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -252.331619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.331619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.331619 (E_RNA) where: Base-Base interactions energy: -162.720 where: short stacking energy: -82.465 Base-Backbone interact. energy: -0.431 local terms energy: -89.180493 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -250.174072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.174072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.174072 (E_RNA) where: Base-Base interactions energy: -161.975 where: short stacking energy: -77.516 Base-Backbone interact. energy: 0.208 local terms energy: -88.407815 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -220.517090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.517090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.517090 (E_RNA) where: Base-Base interactions energy: -137.291 where: short stacking energy: -54.840 Base-Backbone interact. energy: -0.346 local terms energy: -82.880437 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -19.834 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -187.782612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.782612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.782612 (E_RNA) where: Base-Base interactions energy: -103.861 where: short stacking energy: -53.129 Base-Backbone interact. energy: -0.046 local terms energy: -83.875690 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -99.845098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.845098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.845098 (E_RNA) where: Base-Base interactions energy: -36.226 where: short stacking energy: -32.001 Base-Backbone interact. energy: -0.218 local terms energy: -63.401324 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -4.258 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: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -96.746799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.746799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.746799 (E_RNA) where: Base-Base interactions energy: -36.707 where: short stacking energy: -32.803 Base-Backbone interact. energy: -0.308 local terms energy: -59.731688 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -4.798 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -96.891116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.891116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.891116 (E_RNA) where: Base-Base interactions energy: -38.521 where: short stacking energy: -33.099 Base-Backbone interact. energy: 2.724 local terms energy: -61.093859 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -9.067 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -85.113776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.113776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.113776 (E_RNA) where: Base-Base interactions energy: -25.074 where: short stacking energy: -23.607 Base-Backbone interact. energy: -0.441 local terms energy: -59.599056 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -2.050 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -82.293499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.293499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.293499 (E_RNA) where: Base-Base interactions energy: -31.645 where: short stacking energy: -18.372 Base-Backbone interact. energy: 0.233 local terms energy: -50.881818 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: 3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -247.498735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.498735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.498735 (E_RNA) where: Base-Base interactions energy: -157.872 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.113 local terms energy: -89.513629 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -19.567 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: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -257.909433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.909433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.909433 (E_RNA) where: Base-Base interactions energy: -165.260 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.104 local terms energy: -92.545469 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -249.562404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.562404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.562404 (E_RNA) where: Base-Base interactions energy: -157.903 where: short stacking energy: -74.459 Base-Backbone interact. energy: -0.028 local terms energy: -91.631756 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -20.885 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -220.666106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.666106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.666106 (E_RNA) where: Base-Base interactions energy: -142.539 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.118 local terms energy: -78.008801 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -22.053 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: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -221.238978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.238978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.238978 (E_RNA) where: Base-Base interactions energy: -145.853 where: short stacking energy: -67.163 Base-Backbone interact. energy: -0.084 local terms energy: -75.301454 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -19.500 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -99.403827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.403827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.403827 (E_RNA) where: Base-Base interactions energy: -38.265 where: short stacking energy: -38.265 Base-Backbone interact. energy: -0.266 local terms energy: -60.872015 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -103.497315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.497315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.497315 (E_RNA) where: Base-Base interactions energy: -39.188 where: short stacking energy: -30.540 Base-Backbone interact. energy: -0.081 local terms energy: -64.228453 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -92.408374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.408374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.408374 (E_RNA) where: Base-Base interactions energy: -33.966 where: short stacking energy: -30.222 Base-Backbone interact. energy: -0.241 local terms energy: -58.200867 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: 0.446 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -89.048277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.048277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.048277 (E_RNA) where: Base-Base interactions energy: -29.570 where: short stacking energy: -25.437 Base-Backbone interact. energy: 0.543 local terms energy: -60.021197 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -5.184 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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -82.238126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.238126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.238126 (E_RNA) where: Base-Base interactions energy: -30.299 where: short stacking energy: -25.910 Base-Backbone interact. energy: 2.339 local terms energy: -54.278107 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -2.138 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: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -253.890467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.890467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.890467 (E_RNA) where: Base-Base interactions energy: -163.157 where: short stacking energy: -76.322 Base-Backbone interact. energy: -0.003 local terms energy: -90.729939 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -22.996 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -252.873061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.873061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.873061 (E_RNA) where: Base-Base interactions energy: -161.350 where: short stacking energy: -78.147 Base-Backbone interact. energy: -0.006 local terms energy: -91.516721 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -26.275 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: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -232.693296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.693296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.693296 (E_RNA) where: Base-Base interactions energy: -149.691 where: short stacking energy: -72.328 Base-Backbone interact. energy: -0.123 local terms energy: -82.879799 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -240.827783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.827783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.827783 (E_RNA) where: Base-Base interactions energy: -155.933 where: short stacking energy: -61.075 Base-Backbone interact. energy: -0.749 local terms energy: -84.145176 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -233.457208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.457208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.457208 (E_RNA) where: Base-Base interactions energy: -152.921 where: short stacking energy: -74.905 Base-Backbone interact. energy: -0.030 local terms energy: -80.505252 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -101.264990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.264990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.264990 (E_RNA) where: Base-Base interactions energy: -43.638 where: short stacking energy: -36.499 Base-Backbone interact. energy: -0.486 local terms energy: -57.141099 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -108.000644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.000644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.000644 (E_RNA) where: Base-Base interactions energy: -51.786 where: short stacking energy: -35.522 Base-Backbone interact. energy: -0.225 local terms energy: -55.989353 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -95.534640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.534640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.534640 (E_RNA) where: Base-Base interactions energy: -31.640 where: short stacking energy: -28.152 Base-Backbone interact. energy: 0.001 local terms energy: -63.896401 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -85.096624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.096624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.096624 (E_RNA) where: Base-Base interactions energy: -27.456 where: short stacking energy: -27.656 Base-Backbone interact. energy: -0.275 local terms energy: -57.365284 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -77.061424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.061424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.061424 (E_RNA) where: Base-Base interactions energy: -26.176 where: short stacking energy: -13.761 Base-Backbone interact. energy: -0.300 local terms energy: -50.585968 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: 2.719 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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -259.401072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.401072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.401072 (E_RNA) where: Base-Base interactions energy: -167.719 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.279 local terms energy: -91.402931 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -253.750041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.750041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.750041 (E_RNA) where: Base-Base interactions energy: -163.626 where: short stacking energy: -77.411 Base-Backbone interact. energy: 0.911 local terms energy: -91.034653 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -220.570311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.570311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.570311 (E_RNA) where: Base-Base interactions energy: -135.848 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.009 local terms energy: -84.713385 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -26.567 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -237.943197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.943197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.943197 (E_RNA) where: Base-Base interactions energy: -159.044 where: short stacking energy: -71.710 Base-Backbone interact. energy: -0.354 local terms energy: -78.544349 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -230.784508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.784508 (E_RNA) where: Base-Base interactions energy: -145.660 where: short stacking energy: -67.169 Base-Backbone interact. energy: -0.046 local terms energy: -85.079093 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -133.662491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.662491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.662491 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -30.973 Base-Backbone interact. energy: -1.019 local terms energy: -66.535053 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -109.226374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.226374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.226374 (E_RNA) where: Base-Base interactions energy: -44.920 where: short stacking energy: -36.611 Base-Backbone interact. energy: -0.086 local terms energy: -64.219840 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -104.992391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.992391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.992391 (E_RNA) where: Base-Base interactions energy: -46.399 where: short stacking energy: -37.206 Base-Backbone interact. energy: -0.518 local terms energy: -58.074563 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -4.866 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -98.838852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.838852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.838852 (E_RNA) where: Base-Base interactions energy: -37.566 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.094 local terms energy: -61.178233 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -5.160 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: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -75.546603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.546603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.546603 (E_RNA) where: Base-Base interactions energy: -14.507 where: short stacking energy: -13.262 Base-Backbone interact. energy: -0.122 local terms energy: -60.918066 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: 3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -257.828290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.828290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.828290 (E_RNA) where: Base-Base interactions energy: -159.698 where: short stacking energy: -77.904 Base-Backbone interact. energy: 0.874 local terms energy: -99.004402 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -252.808286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.808286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.808286 (E_RNA) where: Base-Base interactions energy: -160.039 where: short stacking energy: -73.829 Base-Backbone interact. energy: -0.017 local terms energy: -92.752711 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -247.125267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.125267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.125267 (E_RNA) where: Base-Base interactions energy: -164.177 where: short stacking energy: -78.917 Base-Backbone interact. energy: -0.211 local terms energy: -82.736666 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -25.300 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -233.176632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.176632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.176632 (E_RNA) where: Base-Base interactions energy: -147.837 where: short stacking energy: -75.593 Base-Backbone interact. energy: -0.115 local terms energy: -85.224290 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -220.822714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.822714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.822714 (E_RNA) where: Base-Base interactions energy: -147.901 where: short stacking energy: -55.585 Base-Backbone interact. energy: -2.293 local terms energy: -70.629526 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -19.828 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -118.573386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.573386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.573386 (E_RNA) where: Base-Base interactions energy: -61.392 where: short stacking energy: -29.864 Base-Backbone interact. energy: 0.390 local terms energy: -57.571107 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -96.444490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.444490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.444490 (E_RNA) where: Base-Base interactions energy: -33.547 where: short stacking energy: -28.085 Base-Backbone interact. energy: -0.352 local terms energy: -62.544988 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -93.336359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.336359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.336359 (E_RNA) where: Base-Base interactions energy: -43.373 where: short stacking energy: -28.579 Base-Backbone interact. energy: 0.681 local terms energy: -50.644773 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: 2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -86.049683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.049683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.049683 (E_RNA) where: Base-Base interactions energy: -27.831 where: short stacking energy: -27.831 Base-Backbone interact. energy: -0.097 local terms energy: -58.121655 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -83.190935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.190935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.190935 (E_RNA) where: Base-Base interactions energy: -29.841 where: short stacking energy: -25.472 Base-Backbone interact. energy: -0.395 local terms energy: -52.955388 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -3.229 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -260.517608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.517608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.517608 (E_RNA) where: Base-Base interactions energy: -164.071 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.005 local terms energy: -96.441023 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -26.488 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -249.123305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.123305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.123305 (E_RNA) where: Base-Base interactions energy: -162.909 where: short stacking energy: -64.631 Base-Backbone interact. energy: -0.022 local terms energy: -86.192112 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -20.276 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -246.219155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.219155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.219155 (E_RNA) where: Base-Base interactions energy: -160.021 where: short stacking energy: -77.246 Base-Backbone interact. energy: -0.022 local terms energy: -86.176221 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -233.717956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.717956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.717956 (E_RNA) where: Base-Base interactions energy: -155.671 where: short stacking energy: -65.904 Base-Backbone interact. energy: -0.082 local terms energy: -77.965157 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -210.563626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.563626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.563626 (E_RNA) where: Base-Base interactions energy: -122.819 where: short stacking energy: -69.481 Base-Backbone interact. energy: -0.182 local terms energy: -87.562564 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -108.735119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.735119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.735119 (E_RNA) where: Base-Base interactions energy: -54.337 where: short stacking energy: -51.160 Base-Backbone interact. energy: -0.395 local terms energy: -54.003601 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -112.227736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.227736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.227736 (E_RNA) where: Base-Base interactions energy: -57.279 where: short stacking energy: -14.785 Base-Backbone interact. energy: -1.491 local terms energy: -53.458080 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -3.175 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -102.383520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.383520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.383520 (E_RNA) where: Base-Base interactions energy: -45.709 where: short stacking energy: -45.709 Base-Backbone interact. energy: -0.078 local terms energy: -56.595578 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -6.864 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -11.093 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -83.697632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.697632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.697632 (E_RNA) where: Base-Base interactions energy: -22.066 where: short stacking energy: -22.066 Base-Backbone interact. energy: -0.519 local terms energy: -61.111943 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -4.114 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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -94.218697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.218697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.218697 (E_RNA) where: Base-Base interactions energy: -38.259 where: short stacking energy: -32.575 Base-Backbone interact. energy: -0.101 local terms energy: -55.858262 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -255.911481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.911481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.911481 (E_RNA) where: Base-Base interactions energy: -171.745 where: short stacking energy: -73.528 Base-Backbone interact. energy: -0.099 local terms energy: -84.066974 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -10.252 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: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -247.993592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.993592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.993592 (E_RNA) where: Base-Base interactions energy: -158.886 where: short stacking energy: -72.498 Base-Backbone interact. energy: -0.009 local terms energy: -89.098502 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -10.003 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -241.091712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.091712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.091712 (E_RNA) where: Base-Base interactions energy: -159.441 where: short stacking energy: -76.964 Base-Backbone interact. energy: -0.120 local terms energy: -81.530672 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -18.860 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -237.377078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.377078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.377078 (E_RNA) where: Base-Base interactions energy: -149.545 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.447 local terms energy: -87.385888 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -194.739232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.739232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.739232 (E_RNA) where: Base-Base interactions energy: -122.340 where: short stacking energy: -61.555 Base-Backbone interact. energy: -0.336 local terms energy: -72.063276 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -108.992620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.992620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.992620 (E_RNA) where: Base-Base interactions energy: -51.518 where: short stacking energy: -27.470 Base-Backbone interact. energy: -0.545 local terms energy: -56.930265 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -7.660 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -5.274 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: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -90.519694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.519694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.519694 (E_RNA) where: Base-Base interactions energy: -25.480 where: short stacking energy: -19.794 Base-Backbone interact. energy: -0.122 local terms energy: -64.917349 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -88.131270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.131270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.131270 (E_RNA) where: Base-Base interactions energy: -26.924 where: short stacking energy: -26.623 Base-Backbone interact. energy: 2.853 local terms energy: -64.059899 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -83.965848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.965848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.965848 (E_RNA) where: Base-Base interactions energy: -23.312 where: short stacking energy: -23.312 Base-Backbone interact. energy: -0.388 local terms energy: -60.265459 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -87.351523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.351523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.351523 (E_RNA) where: Base-Base interactions energy: -33.013 where: short stacking energy: -24.951 Base-Backbone interact. energy: -0.313 local terms energy: -54.025210 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -259.254280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.254280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.254280 (E_RNA) where: Base-Base interactions energy: -171.247 where: short stacking energy: -75.005 Base-Backbone interact. energy: -0.022 local terms energy: -87.985279 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -21.016 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -251.784329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.784329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.784329 (E_RNA) where: Base-Base interactions energy: -160.347 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.006 local terms energy: -91.431248 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -24.046 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -244.058880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.058880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.058880 (E_RNA) where: Base-Base interactions energy: -149.741 where: short stacking energy: -70.130 Base-Backbone interact. energy: -0.005 local terms energy: -94.312187 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -241.105824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.105824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.105824 (E_RNA) where: Base-Base interactions energy: -161.815 where: short stacking energy: -64.819 Base-Backbone interact. energy: -0.647 local terms energy: -78.643281 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -7.105 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: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -171.352830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.352830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.352830 (E_RNA) where: Base-Base interactions energy: -101.260 where: short stacking energy: -61.349 Base-Backbone interact. energy: -0.023 local terms energy: -70.069843 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -12.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -103.919586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.919586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.919586 (E_RNA) where: Base-Base interactions energy: -41.716 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.180 local terms energy: -62.022733 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -95.455076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.455076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.455076 (E_RNA) where: Base-Base interactions energy: -33.587 where: short stacking energy: -33.587 Base-Backbone interact. energy: -0.070 local terms energy: -61.797777 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -87.766806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.766806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.766806 (E_RNA) where: Base-Base interactions energy: -29.781 where: short stacking energy: -27.026 Base-Backbone interact. energy: -0.128 local terms energy: -57.857095 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -6.761 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: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -77.279596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.279596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.279596 (E_RNA) where: Base-Base interactions energy: -34.691 where: short stacking energy: -16.399 Base-Backbone interact. energy: -1.067 local terms energy: -41.521918 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: 5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -81.962516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.962516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.962516 (E_RNA) where: Base-Base interactions energy: -20.945 where: short stacking energy: -20.945 Base-Backbone interact. energy: 2.505 local terms energy: -63.522221 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -2.400 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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -256.903047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.903047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.903047 (E_RNA) where: Base-Base interactions energy: -168.905 where: short stacking energy: -79.638 Base-Backbone interact. energy: -0.091 local terms energy: -87.906329 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -261.725569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.725569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.725569 (E_RNA) where: Base-Base interactions energy: -173.884 where: short stacking energy: -78.497 Base-Backbone interact. energy: -0.134 local terms energy: -87.707446 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -246.647217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.647217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.647217 (E_RNA) where: Base-Base interactions energy: -162.792 where: short stacking energy: -75.776 Base-Backbone interact. energy: -0.098 local terms energy: -83.756986 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -236.732730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.732730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.732730 (E_RNA) where: Base-Base interactions energy: -146.213 where: short stacking energy: -69.922 Base-Backbone interact. energy: -0.014 local terms energy: -90.505655 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -174.525024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.525024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.525024 (E_RNA) where: Base-Base interactions energy: -100.234 where: short stacking energy: -56.962 Base-Backbone interact. energy: -0.621 local terms energy: -73.670355 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -109.080566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.080566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080566 (E_RNA) where: Base-Base interactions energy: -36.021 where: short stacking energy: -36.021 Base-Backbone interact. energy: -0.108 local terms energy: -72.951665 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -13.327 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: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -101.622004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.622004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.622004 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -43.342 Base-Backbone interact. energy: -0.243 local terms energy: -58.037100 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -7.207 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -95.509069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.509069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.509069 (E_RNA) where: Base-Base interactions energy: -34.272 where: short stacking energy: -34.272 Base-Backbone interact. energy: -0.047 local terms energy: -61.190191 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -7.816 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -88.446717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.446717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.446717 (E_RNA) where: Base-Base interactions energy: -29.138 where: short stacking energy: -20.156 Base-Backbone interact. energy: 1.694 local terms energy: -61.002464 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -81.654327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.654327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.654327 (E_RNA) where: Base-Base interactions energy: -23.049 where: short stacking energy: -20.854 Base-Backbone interact. energy: -0.184 local terms energy: -58.421258 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -250.955391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.955391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.955391 (E_RNA) where: Base-Base interactions energy: -164.778 where: short stacking energy: -78.343 Base-Backbone interact. energy: -0.166 local terms energy: -86.011205 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -258.446660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.446660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.446660 (E_RNA) where: Base-Base interactions energy: -167.717 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.008 local terms energy: -90.721346 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -26.007 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -260.607318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.607318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.607318 (E_RNA) where: Base-Base interactions energy: -167.383 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.083 local terms energy: -93.141143 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -24.146 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -241.855784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.855784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.855784 (E_RNA) where: Base-Base interactions energy: -153.299 where: short stacking energy: -75.427 Base-Backbone interact. energy: -0.291 local terms energy: -88.266250 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -191.336969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.336969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.336969 (E_RNA) where: Base-Base interactions energy: -118.828 where: short stacking energy: -53.889 Base-Backbone interact. energy: -0.695 local terms energy: -71.813076 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -11.559 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: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -108.471797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.471797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.471797 (E_RNA) where: Base-Base interactions energy: -45.030 where: short stacking energy: -30.150 Base-Backbone interact. energy: -0.745 local terms energy: -62.696824 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -129.910525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.910525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.910525 (E_RNA) where: Base-Base interactions energy: -65.977 where: short stacking energy: -39.480 Base-Backbone interact. energy: -0.525 local terms energy: -63.408900 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -11.911 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: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -93.329466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.329466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.329466 (E_RNA) where: Base-Base interactions energy: -31.444 where: short stacking energy: -30.667 Base-Backbone interact. energy: -0.095 local terms energy: -61.791263 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -81.122264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.122264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.122264 (E_RNA) where: Base-Base interactions energy: -27.092 where: short stacking energy: -27.092 Base-Backbone interact. energy: -0.109 local terms energy: -53.920755 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -9.739 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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -77.112241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.112241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.112241 (E_RNA) where: Base-Base interactions energy: -24.698 where: short stacking energy: -11.503 Base-Backbone interact. energy: -0.838 local terms energy: -51.576295 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: 2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -265.988433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.988433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.988433 (E_RNA) where: Base-Base interactions energy: -170.275 where: short stacking energy: -78.381 Base-Backbone interact. energy: -0.025 local terms energy: -95.688351 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -248.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.008737 (E_RNA) where: Base-Base interactions energy: -167.708 where: short stacking energy: -80.627 Base-Backbone interact. energy: -0.137 local terms energy: -80.164445 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -20.839 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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -237.158378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.158378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.158378 (E_RNA) where: Base-Base interactions energy: -152.447 where: short stacking energy: -67.868 Base-Backbone interact. energy: -0.123 local terms energy: -84.589221 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -248.902943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.902943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.902943 (E_RNA) where: Base-Base interactions energy: -160.951 where: short stacking energy: -76.630 Base-Backbone interact. energy: -0.001 local terms energy: -87.951628 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -178.887322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.887322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.887322 (E_RNA) where: Base-Base interactions energy: -108.549 where: short stacking energy: -50.777 Base-Backbone interact. energy: -0.115 local terms energy: -70.223136 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -13.371 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: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -110.730813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.730813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.730813 (E_RNA) where: Base-Base interactions energy: -46.371 where: short stacking energy: -34.786 Base-Backbone interact. energy: -0.140 local terms energy: -64.219860 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -5.372 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -103.606656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.606656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.606656 (E_RNA) where: Base-Base interactions energy: -41.093 where: short stacking energy: -29.437 Base-Backbone interact. energy: -0.201 local terms energy: -62.313122 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -3.729 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -93.641374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.641374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.641374 (E_RNA) where: Base-Base interactions energy: -34.164 where: short stacking energy: -29.491 Base-Backbone interact. energy: -0.797 local terms energy: -58.680610 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -80.037122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.037122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.037122 (E_RNA) where: Base-Base interactions energy: -30.088 where: short stacking energy: -19.075 Base-Backbone interact. energy: -0.332 local terms energy: -49.617317 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -77.850911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.850911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.850911 (E_RNA) where: Base-Base interactions energy: -17.149 where: short stacking energy: -16.106 Base-Backbone interact. energy: -1.300 local terms energy: -59.402432 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: 3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -263.817262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.817262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.817262 (E_RNA) where: Base-Base interactions energy: -169.806 where: short stacking energy: -79.434 Base-Backbone interact. energy: -0.045 local terms energy: -93.966236 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -29.204 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: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -246.337773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.337773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.337773 (E_RNA) where: Base-Base interactions energy: -158.586 where: short stacking energy: -74.788 Base-Backbone interact. energy: 0.758 local terms energy: -88.509880 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -23.957 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: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -232.461376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.461376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.461376 (E_RNA) where: Base-Base interactions energy: -152.789 where: short stacking energy: -69.701 Base-Backbone interact. energy: -0.118 local terms energy: -79.554007 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -249.518667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.518667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.518667 (E_RNA) where: Base-Base interactions energy: -166.352 where: short stacking energy: -75.654 Base-Backbone interact. energy: -0.068 local terms energy: -83.098904 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -166.034512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.034512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.034512 (E_RNA) where: Base-Base interactions energy: -84.331 where: short stacking energy: -39.258 Base-Backbone interact. energy: -0.144 local terms energy: -81.559790 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -13.194 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -104.899655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.899655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.899655 (E_RNA) where: Base-Base interactions energy: -52.653 where: short stacking energy: -37.605 Base-Backbone interact. energy: -0.096 local terms energy: -52.150545 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -100.026347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.026347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.026347 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.199 local terms energy: -58.938841 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -3.242 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -87.253372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.253372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.253372 (E_RNA) where: Base-Base interactions energy: -28.385 where: short stacking energy: -19.909 Base-Backbone interact. energy: -0.196 local terms energy: -58.672516 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -91.623625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.623625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.623625 (E_RNA) where: Base-Base interactions energy: -36.312 where: short stacking energy: -29.803 Base-Backbone interact. energy: -0.219 local terms energy: -55.093483 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -2.793 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: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -82.862343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.862343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.862343 (E_RNA) where: Base-Base interactions energy: -35.657 where: short stacking energy: -29.654 Base-Backbone interact. energy: -0.071 local terms energy: -47.134621 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -9.486 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -2.601 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -256.026703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.026703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.026703 (E_RNA) where: Base-Base interactions energy: -164.112 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.734 local terms energy: -91.181177 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -25.678 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -261.225696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.225696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.225696 (E_RNA) where: Base-Base interactions energy: -168.898 where: short stacking energy: -77.505 Base-Backbone interact. energy: -0.074 local terms energy: -92.253141 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -245.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.030843 (E_RNA) where: Base-Base interactions energy: -160.110 where: short stacking energy: -74.649 Base-Backbone interact. energy: 0.335 local terms energy: -85.255055 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -244.487092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.487092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.487092 (E_RNA) where: Base-Base interactions energy: -160.099 where: short stacking energy: -67.562 Base-Backbone interact. energy: -0.236 local terms energy: -84.152755 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -23.124 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: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -177.572149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.572149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.572149 (E_RNA) where: Base-Base interactions energy: -111.317 where: short stacking energy: -48.072 Base-Backbone interact. energy: -0.075 local terms energy: -66.179668 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -13.532 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -122.885007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.885007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.885007 (E_RNA) where: Base-Base interactions energy: -71.801 where: short stacking energy: -36.559 Base-Backbone interact. energy: -0.068 local terms energy: -51.015928 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: 3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -111.857553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.857553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.857553 (E_RNA) where: Base-Base interactions energy: -51.009 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.033 local terms energy: -60.815704 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -94.567937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.567937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.567937 (E_RNA) where: Base-Base interactions energy: -33.831 where: short stacking energy: -24.389 Base-Backbone interact. energy: -0.054 local terms energy: -60.683475 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -84.820230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.820230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.820230 (E_RNA) where: Base-Base interactions energy: -26.526 where: short stacking energy: -18.790 Base-Backbone interact. energy: -0.123 local terms energy: -58.171080 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: 0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -81.327781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.327781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.327781 (E_RNA) where: Base-Base interactions energy: -32.694 where: short stacking energy: -28.405 Base-Backbone interact. energy: -0.136 local terms energy: -48.497357 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -256.233527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.233527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.233527 (E_RNA) where: Base-Base interactions energy: -160.220 where: short stacking energy: -73.312 Base-Backbone interact. energy: -0.016 local terms energy: -95.997856 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -256.811896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.811896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.811896 (E_RNA) where: Base-Base interactions energy: -162.486 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.005 local terms energy: -94.319945 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -26.262 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -246.620266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.620266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.620266 (E_RNA) where: Base-Base interactions energy: -162.177 where: short stacking energy: -74.486 Base-Backbone interact. energy: -0.100 local terms energy: -84.342999 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -241.017840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.017840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.017840 (E_RNA) where: Base-Base interactions energy: -155.014 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.097 local terms energy: -85.906424 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -179.301830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.301830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.301830 (E_RNA) where: Base-Base interactions energy: -106.826 where: short stacking energy: -54.003 Base-Backbone interact. energy: -0.006 local terms energy: -72.469274 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -105.629481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.629481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.629481 (E_RNA) where: Base-Base interactions energy: -45.352 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.190 local terms energy: -60.087861 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -101.636224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.636224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.636224 (E_RNA) where: Base-Base interactions energy: -42.859 where: short stacking energy: -19.573 Base-Backbone interact. energy: -0.179 local terms energy: -58.597771 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: 1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -90.011065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.011065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.011065 (E_RNA) where: Base-Base interactions energy: -34.766 where: short stacking energy: -16.973 Base-Backbone interact. energy: 0.467 local terms energy: -55.712666 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: 3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -91.836091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.836091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.836091 (E_RNA) where: Base-Base interactions energy: -48.660 where: short stacking energy: -22.681 Base-Backbone interact. energy: -0.329 local terms energy: -42.846969 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: 4.522 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: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -82.356934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.356934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.356934 (E_RNA) where: Base-Base interactions energy: -29.237 where: short stacking energy: -24.103 Base-Backbone interact. energy: -0.238 local terms energy: -52.881570 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -259.168321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.168321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.168321 (E_RNA) where: Base-Base interactions energy: -165.985 where: short stacking energy: -83.684 Base-Backbone interact. energy: -0.001 local terms energy: -93.182553 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -254.757532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.757532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.757532 (E_RNA) where: Base-Base interactions energy: -166.578 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.002 local terms energy: -88.177519 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -244.452336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.452336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.452336 (E_RNA) where: Base-Base interactions energy: -151.344 where: short stacking energy: -72.372 Base-Backbone interact. energy: -0.057 local terms energy: -93.051748 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -13.783 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: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -249.139529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.139529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.139529 (E_RNA) where: Base-Base interactions energy: -162.628 where: short stacking energy: -71.342 Base-Backbone interact. energy: -0.002 local terms energy: -86.509416 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -22.854 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -173.464152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.464152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.464152 (E_RNA) where: Base-Base interactions energy: -106.638 where: short stacking energy: -53.142 Base-Backbone interact. energy: 0.803 local terms energy: -67.628943 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -112.911138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.911138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.911138 (E_RNA) where: Base-Base interactions energy: -50.084 where: short stacking energy: -34.710 Base-Backbone interact. energy: 0.025 local terms energy: -62.852258 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -9.367 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -106.515397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.515397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.515397 (E_RNA) where: Base-Base interactions energy: -44.401 where: short stacking energy: -42.910 Base-Backbone interact. energy: 0.749 local terms energy: -62.863466 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -104.197008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.197008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.197008 (E_RNA) where: Base-Base interactions energy: -42.053 where: short stacking energy: -23.589 Base-Backbone interact. energy: 0.228 local terms energy: -62.372619 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -0.338 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: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -87.867880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.867880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.867880 (E_RNA) where: Base-Base interactions energy: -34.976 where: short stacking energy: -28.150 Base-Backbone interact. energy: -0.233 local terms energy: -52.658803 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -2.748 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -88.177458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.177458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.177458 (E_RNA) where: Base-Base interactions energy: -28.840 where: short stacking energy: -23.051 Base-Backbone interact. energy: -0.862 local terms energy: -58.474744 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -5.138 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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -250.391607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.391607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.391607 (E_RNA) where: Base-Base interactions energy: -159.916 where: short stacking energy: -75.215 Base-Backbone interact. energy: 0.083 local terms energy: -90.557750 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -251.183766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.183766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.183766 (E_RNA) where: Base-Base interactions energy: -161.222 where: short stacking energy: -74.808 Base-Backbone interact. energy: -0.240 local terms energy: -89.721421 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -242.980989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.980989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.980989 (E_RNA) where: Base-Base interactions energy: -155.839 where: short stacking energy: -68.996 Base-Backbone interact. energy: 0.112 local terms energy: -87.253725 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -24.520 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -184.347499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.347499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.347499 (E_RNA) where: Base-Base interactions energy: -115.859 where: short stacking energy: -46.299 Base-Backbone interact. energy: -1.743 local terms energy: -66.745100 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -7.575 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -235.050846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.050846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.050846 (E_RNA) where: Base-Base interactions energy: -152.775 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.359 local terms energy: -81.916452 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -100.057526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.057526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.057526 (E_RNA) where: Base-Base interactions energy: -31.225 where: short stacking energy: -29.232 Base-Backbone interact. energy: 0.934 local terms energy: -69.765871 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -97.698911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.698911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.698911 (E_RNA) where: Base-Base interactions energy: -31.848 where: short stacking energy: -28.404 Base-Backbone interact. energy: -0.911 local terms energy: -64.940302 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -11.427 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -87.402502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.402502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.402502 (E_RNA) where: Base-Base interactions energy: -40.871 where: short stacking energy: -17.082 Base-Backbone interact. energy: -0.561 local terms energy: -45.970053 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: 2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -91.097556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.097556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.097556 (E_RNA) where: Base-Base interactions energy: -35.044 where: short stacking energy: -22.952 Base-Backbone interact. energy: 0.281 local terms energy: -56.334382 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -92.555344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.555344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.555344 (E_RNA) where: Base-Base interactions energy: -35.530 where: short stacking energy: -33.811 Base-Backbone interact. energy: -0.158 local terms energy: -56.867084 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -248.477935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.477935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.477935 (E_RNA) where: Base-Base interactions energy: -161.098 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.083 local terms energy: -87.297363 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -244.650590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.650590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.650590 (E_RNA) where: Base-Base interactions energy: -154.704 where: short stacking energy: -73.024 Base-Backbone interact. energy: -0.058 local terms energy: -89.888772 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -249.005850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.005850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.005850 (E_RNA) where: Base-Base interactions energy: -168.183 where: short stacking energy: -72.389 Base-Backbone interact. energy: 0.179 local terms energy: -81.001997 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -199.782460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.782460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.782460 (E_RNA) where: Base-Base interactions energy: -127.680 where: short stacking energy: -58.082 Base-Backbone interact. energy: -0.415 local terms energy: -71.686613 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -192.264815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.264815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.264815 (E_RNA) where: Base-Base interactions energy: -116.454 where: short stacking energy: -46.797 Base-Backbone interact. energy: -0.676 local terms energy: -75.135069 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -16.786 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: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -96.706074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.706074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.706074 (E_RNA) where: Base-Base interactions energy: -33.774 where: short stacking energy: -29.948 Base-Backbone interact. energy: 1.035 local terms energy: -63.967462 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -107.022525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.022525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.022525 (E_RNA) where: Base-Base interactions energy: -41.405 where: short stacking energy: -32.340 Base-Backbone interact. energy: 2.287 local terms energy: -67.904884 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -11.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -89.227569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.227569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.227569 (E_RNA) where: Base-Base interactions energy: -34.661 where: short stacking energy: -27.786 Base-Backbone interact. energy: 0.022 local terms energy: -54.588749 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -87.317981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.317981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.317981 (E_RNA) where: Base-Base interactions energy: -22.681 where: short stacking energy: -21.461 Base-Backbone interact. energy: 0.462 local terms energy: -65.099739 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -4.204 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -85.200558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.200558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.200558 (E_RNA) where: Base-Base interactions energy: -24.565 where: short stacking energy: -22.531 Base-Backbone interact. energy: 0.651 local terms energy: -61.287190 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: 4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -261.068132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.068132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.068132 (E_RNA) where: Base-Base interactions energy: -162.374 where: short stacking energy: -79.478 Base-Backbone interact. energy: -0.001 local terms energy: -98.693169 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -27.228 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: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -252.877366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.877366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.877366 (E_RNA) where: Base-Base interactions energy: -158.784 where: short stacking energy: -73.586 Base-Backbone interact. energy: 0.089 local terms energy: -94.182604 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -239.852584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.852584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.852584 (E_RNA) where: Base-Base interactions energy: -151.351 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.046 local terms energy: -88.455451 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -195.820408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.820408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.820408 (E_RNA) where: Base-Base interactions energy: -122.847 where: short stacking energy: -56.017 Base-Backbone interact. energy: 0.415 local terms energy: -73.388363 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -10.151 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: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -184.124519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.124519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.124519 (E_RNA) where: Base-Base interactions energy: -115.038 where: short stacking energy: -56.588 Base-Backbone interact. energy: 1.937 local terms energy: -71.023149 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -113.635637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.635637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.635637 (E_RNA) where: Base-Base interactions energy: -49.890 where: short stacking energy: -40.562 Base-Backbone interact. energy: -0.435 local terms energy: -63.310343 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -96.839586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.839586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.839586 (E_RNA) where: Base-Base interactions energy: -34.985 where: short stacking energy: -32.097 Base-Backbone interact. energy: -0.229 local terms energy: -61.625109 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -5.470 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -103.660640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.660640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.660640 (E_RNA) where: Base-Base interactions energy: -29.932 where: short stacking energy: -29.932 Base-Backbone interact. energy: -0.079 local terms energy: -73.650271 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -93.861859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.861859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.861859 (E_RNA) where: Base-Base interactions energy: -34.106 where: short stacking energy: -34.106 Base-Backbone interact. energy: -0.187 local terms energy: -59.569008 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -91.528574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.528574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.528574 (E_RNA) where: Base-Base interactions energy: -34.604 where: short stacking energy: -31.707 Base-Backbone interact. energy: 0.851 local terms energy: -57.775294 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -3.405 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: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -254.486807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.486807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.486807 (E_RNA) where: Base-Base interactions energy: -159.236 where: short stacking energy: -70.104 Base-Backbone interact. energy: -0.083 local terms energy: -95.168065 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -245.329349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.329349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.329349 (E_RNA) where: Base-Base interactions energy: -156.415 where: short stacking energy: -72.107 Base-Backbone interact. energy: -0.033 local terms energy: -88.881482 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -239.291010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.291010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.291010 (E_RNA) where: Base-Base interactions energy: -161.009 where: short stacking energy: -79.008 Base-Backbone interact. energy: -0.155 local terms energy: -78.127035 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -190.632206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.632206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.632206 (E_RNA) where: Base-Base interactions energy: -112.595 where: short stacking energy: -53.691 Base-Backbone interact. energy: -1.664 local terms energy: -76.373431 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -186.221599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.221599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.221599 (E_RNA) where: Base-Base interactions energy: -117.906 where: short stacking energy: -57.965 Base-Backbone interact. energy: -0.112 local terms energy: -68.203707 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -107.513179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.513179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.513179 (E_RNA) where: Base-Base interactions energy: -46.809 where: short stacking energy: -23.845 Base-Backbone interact. energy: -0.156 local terms energy: -60.548052 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -105.435194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.435194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.435194 (E_RNA) where: Base-Base interactions energy: -41.718 where: short stacking energy: -39.313 Base-Backbone interact. energy: -0.355 local terms energy: -63.362118 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -91.946133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.946133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.946133 (E_RNA) where: Base-Base interactions energy: -36.319 where: short stacking energy: -35.097 Base-Backbone interact. energy: -0.029 local terms energy: -55.597556 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -92.572543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.572543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.572543 (E_RNA) where: Base-Base interactions energy: -35.542 where: short stacking energy: -30.999 Base-Backbone interact. energy: -0.107 local terms energy: -56.922980 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -77.748210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.748210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.748210 (E_RNA) where: Base-Base interactions energy: -22.746 where: short stacking energy: -22.393 Base-Backbone interact. energy: 0.107 local terms energy: -55.108959 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: 0.996 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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -254.966517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.966517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.966517 (E_RNA) where: Base-Base interactions energy: -168.049 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.007 local terms energy: -86.910807 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -28.078 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: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -240.436293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.436293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.436293 (E_RNA) where: Base-Base interactions energy: -153.998 where: short stacking energy: -71.606 Base-Backbone interact. energy: -0.523 local terms energy: -85.914649 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -242.589233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.589233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.589233 (E_RNA) where: Base-Base interactions energy: -155.324 where: short stacking energy: -65.683 Base-Backbone interact. energy: -0.127 local terms energy: -87.138912 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -21.884 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: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -194.356659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.356659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.356659 (E_RNA) where: Base-Base interactions energy: -122.502 where: short stacking energy: -47.850 Base-Backbone interact. energy: -0.203 local terms energy: -71.651432 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -202.456471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.456471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.456471 (E_RNA) where: Base-Base interactions energy: -122.462 where: short stacking energy: -60.234 Base-Backbone interact. energy: 0.057 local terms energy: -80.051351 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -10.343 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -105.363031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.363031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.363031 (E_RNA) where: Base-Base interactions energy: -44.670 where: short stacking energy: -35.446 Base-Backbone interact. energy: -0.628 local terms energy: -60.064840 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -118.834439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.834439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.834439 (E_RNA) where: Base-Base interactions energy: -50.282 where: short stacking energy: -27.071 Base-Backbone interact. energy: 0.494 local terms energy: -69.046779 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -4.230 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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -96.602146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.602146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.602146 (E_RNA) where: Base-Base interactions energy: -33.434 where: short stacking energy: -31.404 Base-Backbone interact. energy: -0.383 local terms energy: -62.785080 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -90.740467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.740467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.740467 (E_RNA) where: Base-Base interactions energy: -33.669 where: short stacking energy: -17.574 Base-Backbone interact. energy: 0.638 local terms energy: -57.709814 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -84.685898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.685898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.685898 (E_RNA) where: Base-Base interactions energy: -25.587 where: short stacking energy: -22.820 Base-Backbone interact. energy: -0.164 local terms energy: -58.935427 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -260.541064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.541064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.541064 (E_RNA) where: Base-Base interactions energy: -170.822 where: short stacking energy: -76.229 Base-Backbone interact. energy: -0.608 local terms energy: -89.111416 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -247.854806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.854806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.854806 (E_RNA) where: Base-Base interactions energy: -158.772 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.393 local terms energy: -88.689410 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -15.705 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -243.196146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.196146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.196146 (E_RNA) where: Base-Base interactions energy: -151.264 where: short stacking energy: -67.746 Base-Backbone interact. energy: -0.332 local terms energy: -91.599756 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -200.664007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.664007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.664007 (E_RNA) where: Base-Base interactions energy: -114.611 where: short stacking energy: -50.453 Base-Backbone interact. energy: -0.009 local terms energy: -86.043743 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -191.711803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.711803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.711803 (E_RNA) where: Base-Base interactions energy: -113.097 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.085 local terms energy: -78.529524 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -107.134967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.134967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.134967 (E_RNA) where: Base-Base interactions energy: -49.599 where: short stacking energy: -22.659 Base-Backbone interact. energy: -0.951 local terms energy: -56.584961 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -99.245902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.245902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.245902 (E_RNA) where: Base-Base interactions energy: -43.026 where: short stacking energy: -25.076 Base-Backbone interact. energy: -0.385 local terms energy: -55.834874 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -90.828951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.828951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.828951 (E_RNA) where: Base-Base interactions energy: -31.866 where: short stacking energy: -26.320 Base-Backbone interact. energy: -0.027 local terms energy: -58.935802 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -2.532 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -85.867640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.867640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.867640 (E_RNA) where: Base-Base interactions energy: -18.427 where: short stacking energy: -17.875 Base-Backbone interact. energy: -0.165 local terms energy: -67.275813 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -80.916667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.916667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.916667 (E_RNA) where: Base-Base interactions energy: -23.166 where: short stacking energy: -20.321 Base-Backbone interact. energy: -0.248 local terms energy: -57.502474 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -8.266 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: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -251.653275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.653275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.653275 (E_RNA) where: Base-Base interactions energy: -160.708 where: short stacking energy: -65.452 Base-Backbone interact. energy: -0.009 local terms energy: -90.935900 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -247.683563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.683563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.683563 (E_RNA) where: Base-Base interactions energy: -161.725 where: short stacking energy: -72.629 Base-Backbone interact. energy: -0.031 local terms energy: -85.927175 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -246.070108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.070108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.070108 (E_RNA) where: Base-Base interactions energy: -157.613 where: short stacking energy: -67.314 Base-Backbone interact. energy: -0.127 local terms energy: -88.330613 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -202.371698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.371698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.371698 (E_RNA) where: Base-Base interactions energy: -124.990 where: short stacking energy: -57.129 Base-Backbone interact. energy: -0.057 local terms energy: -77.325133 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -14.631 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -216.434926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.434926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.434926 (E_RNA) where: Base-Base interactions energy: -141.082 where: short stacking energy: -60.297 Base-Backbone interact. energy: -0.092 local terms energy: -75.260655 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -108.068981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.068981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.068981 (E_RNA) where: Base-Base interactions energy: -40.480 where: short stacking energy: -30.240 Base-Backbone interact. energy: -1.509 local terms energy: -66.080719 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -101.576204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.576204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.576204 (E_RNA) where: Base-Base interactions energy: -45.759 where: short stacking energy: -33.236 Base-Backbone interact. energy: -0.253 local terms energy: -55.564699 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -0.889 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: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -83.512734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.512734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.512734 (E_RNA) where: Base-Base interactions energy: -32.869 where: short stacking energy: -26.669 Base-Backbone interact. energy: 0.562 local terms energy: -51.204819 where: bonds (distance) C4'-P energy: -6.378 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -4.919 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: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -95.273560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.273560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.273560 (E_RNA) where: Base-Base interactions energy: -37.088 where: short stacking energy: -36.571 Base-Backbone interact. energy: -1.483 local terms energy: -56.702344 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -7.534 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -81.022792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.022792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.022792 (E_RNA) where: Base-Base interactions energy: -30.419 where: short stacking energy: -26.822 Base-Backbone interact. energy: 5.072 local terms energy: -55.675673 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -250.917107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.917107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.917107 (E_RNA) where: Base-Base interactions energy: -154.784 where: short stacking energy: -68.671 Base-Backbone interact. energy: 0.090 local terms energy: -96.222883 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -25.545 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -248.258841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.258841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.258841 (E_RNA) where: Base-Base interactions energy: -162.012 where: short stacking energy: -74.756 Base-Backbone interact. energy: -0.056 local terms energy: -86.190982 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -239.287610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.287610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.287610 (E_RNA) where: Base-Base interactions energy: -153.930 where: short stacking energy: -78.971 Base-Backbone interact. energy: -0.027 local terms energy: -85.330541 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -201.689072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.689072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.689072 (E_RNA) where: Base-Base interactions energy: -123.453 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.239 local terms energy: -77.996751 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -19.509 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: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -234.044149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.044149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.044149 (E_RNA) where: Base-Base interactions energy: -149.107 where: short stacking energy: -65.805 Base-Backbone interact. energy: -0.044 local terms energy: -84.893101 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -102.035130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.035130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.035130 (E_RNA) where: Base-Base interactions energy: -36.292 where: short stacking energy: -34.282 Base-Backbone interact. energy: -2.615 local terms energy: -63.128771 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -99.042630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.042630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.042630 (E_RNA) where: Base-Base interactions energy: -38.560 where: short stacking energy: -24.860 Base-Backbone interact. energy: -0.107 local terms energy: -60.375306 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -101.493322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.493322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.493322 (E_RNA) where: Base-Base interactions energy: -42.820 where: short stacking energy: -37.233 Base-Backbone interact. energy: -0.007 local terms energy: -58.665874 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -3.219 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -79.225155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.225155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.225155 (E_RNA) where: Base-Base interactions energy: -26.371 where: short stacking energy: -12.434 Base-Backbone interact. energy: 0.544 local terms energy: -53.398411 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: 3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -76.075942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.075942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.075942 (E_RNA) where: Base-Base interactions energy: -20.557 where: short stacking energy: -18.777 Base-Backbone interact. energy: -0.442 local terms energy: -55.076722 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: 0.036 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: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -252.179362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.179362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.179362 (E_RNA) where: Base-Base interactions energy: -157.349 where: short stacking energy: -81.549 Base-Backbone interact. energy: -0.068 local terms energy: -94.762649 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -236.116333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.116333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.116333 (E_RNA) where: Base-Base interactions energy: -149.240 where: short stacking energy: -62.820 Base-Backbone interact. energy: -0.107 local terms energy: -86.768879 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -19.540 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -262.074360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.074360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.074360 (E_RNA) where: Base-Base interactions energy: -169.583 where: short stacking energy: -77.547 Base-Backbone interact. energy: -0.029 local terms energy: -92.462472 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -242.932369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.932369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.932369 (E_RNA) where: Base-Base interactions energy: -161.703 where: short stacking energy: -65.911 Base-Backbone interact. energy: 0.689 local terms energy: -81.918306 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -186.538701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.538701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.538701 (E_RNA) where: Base-Base interactions energy: -109.360 where: short stacking energy: -50.956 Base-Backbone interact. energy: -0.663 local terms energy: -76.515246 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -16.878 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -106.885406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.885406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.885406 (E_RNA) where: Base-Base interactions energy: -40.517 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.194 local terms energy: -66.175304 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -99.711710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.711710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.711710 (E_RNA) where: Base-Base interactions energy: -45.108 where: short stacking energy: -23.602 Base-Backbone interact. energy: 0.653 local terms energy: -55.256679 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -95.110798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.110798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.110798 (E_RNA) where: Base-Base interactions energy: -38.810 where: short stacking energy: -35.238 Base-Backbone interact. energy: -1.005 local terms energy: -55.296476 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -79.432968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.432968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.432968 (E_RNA) where: Base-Base interactions energy: -31.178 where: short stacking energy: -12.245 Base-Backbone interact. energy: 1.398 local terms energy: -49.653526 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: 1.583 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -82.289362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.289362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.289362 (E_RNA) where: Base-Base interactions energy: -24.528 where: short stacking energy: -24.528 Base-Backbone interact. energy: -0.086 local terms energy: -57.675345 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -250.651188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.651188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.651188 (E_RNA) where: Base-Base interactions energy: -158.570 where: short stacking energy: -76.499 Base-Backbone interact. energy: -0.021 local terms energy: -92.060533 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -238.171001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.171001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.171001 (E_RNA) where: Base-Base interactions energy: -153.907 where: short stacking energy: -68.099 Base-Backbone interact. energy: -0.082 local terms energy: -84.181921 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -17.881 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -252.572410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.572410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.572410 (E_RNA) where: Base-Base interactions energy: -168.109 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.022 local terms energy: -84.441748 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -246.273661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.273661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.273661 (E_RNA) where: Base-Base interactions energy: -159.435 where: short stacking energy: -73.168 Base-Backbone interact. energy: -0.001 local terms energy: -86.837266 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -204.371827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.371827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.371827 (E_RNA) where: Base-Base interactions energy: -126.539 where: short stacking energy: -51.293 Base-Backbone interact. energy: -0.363 local terms energy: -77.469609 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -17.014 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: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -97.796160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.796160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.796160 (E_RNA) where: Base-Base interactions energy: -41.430 where: short stacking energy: -35.284 Base-Backbone interact. energy: -0.140 local terms energy: -56.225356 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -5.305 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -107.953529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.953529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.953529 (E_RNA) where: Base-Base interactions energy: -46.493 where: short stacking energy: -27.475 Base-Backbone interact. energy: 0.331 local terms energy: -61.791551 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -2.187 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: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -91.328341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.328341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.328341 (E_RNA) where: Base-Base interactions energy: -39.188 where: short stacking energy: -27.768 Base-Backbone interact. energy: 0.001 local terms energy: -52.141409 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -85.824338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.824338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.824338 (E_RNA) where: Base-Base interactions energy: -35.851 where: short stacking energy: -35.851 Base-Backbone interact. energy: -0.525 local terms energy: -49.448984 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -5.256 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -81.743271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.743271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.743271 (E_RNA) where: Base-Base interactions energy: -34.657 where: short stacking energy: -19.224 Base-Backbone interact. energy: 1.009 local terms energy: -48.094921 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -2.157 tors. eta vs tors. theta energy: 2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -256.915066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.915066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.915066 (E_RNA) where: Base-Base interactions energy: -167.442 where: short stacking energy: -75.190 Base-Backbone interact. energy: -0.001 local terms energy: -89.471579 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -253.923984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.923984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.923984 (E_RNA) where: Base-Base interactions energy: -162.206 where: short stacking energy: -70.703 Base-Backbone interact. energy: -0.005 local terms energy: -91.712441 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -239.009265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.009265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.009265 (E_RNA) where: Base-Base interactions energy: -152.323 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.006 local terms energy: -86.680200 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -20.793 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: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -241.620247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.620247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.620247 (E_RNA) where: Base-Base interactions energy: -154.525 where: short stacking energy: -73.719 Base-Backbone interact. energy: -0.046 local terms energy: -87.049763 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -24.660 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -164.477284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.477284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.477284 (E_RNA) where: Base-Base interactions energy: -101.262 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.082 local terms energy: -63.133004 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -103.191624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.191624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.191624 (E_RNA) where: Base-Base interactions energy: -40.103 where: short stacking energy: -37.265 Base-Backbone interact. energy: -0.127 local terms energy: -62.962379 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -94.058351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.058351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.058351 (E_RNA) where: Base-Base interactions energy: -39.075 where: short stacking energy: -20.167 Base-Backbone interact. energy: -0.085 local terms energy: -54.897978 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -82.593348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.593348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.593348 (E_RNA) where: Base-Base interactions energy: -22.360 where: short stacking energy: -22.167 Base-Backbone interact. energy: -0.131 local terms energy: -60.102230 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -89.655540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.655540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.655540 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -32.109 Base-Backbone interact. energy: -0.150 local terms energy: -57.191260 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -8.365 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: 421 Temperature: 1.350000 Total energy: -93.614927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.614927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.614927 (E_RNA) where: Base-Base interactions energy: -37.278 where: short stacking energy: -19.112 Base-Backbone interact. energy: 1.267 local terms energy: -57.603341 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -268.019811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.019811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.019811 (E_RNA) where: Base-Base interactions energy: -169.600 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.019 local terms energy: -98.401056 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -27.661 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -244.247451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.247451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.247451 (E_RNA) where: Base-Base interactions energy: -150.401 where: short stacking energy: -67.251 Base-Backbone interact. energy: -0.104 local terms energy: -93.743011 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -28.437 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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -246.703275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.703275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.703275 (E_RNA) where: Base-Base interactions energy: -159.212 where: short stacking energy: -74.579 Base-Backbone interact. energy: -0.002 local terms energy: -87.489006 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -24.653 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -220.573864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.573864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.573864 (E_RNA) where: Base-Base interactions energy: -143.822 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.092 local terms energy: -76.660091 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -14.465 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -171.629137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.629137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.629137 (E_RNA) where: Base-Base interactions energy: -101.715 where: short stacking energy: -46.518 Base-Backbone interact. energy: -0.038 local terms energy: -69.875856 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -11.896 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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -109.796480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.796480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.796480 (E_RNA) where: Base-Base interactions energy: -40.870 where: short stacking energy: -36.484 Base-Backbone interact. energy: -0.279 local terms energy: -68.647399 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -2.150 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -102.329787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.329787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.329787 (E_RNA) where: Base-Base interactions energy: -46.506 where: short stacking energy: -34.696 Base-Backbone interact. energy: -0.144 local terms energy: -55.679200 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -89.051712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.051712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.051712 (E_RNA) where: Base-Base interactions energy: -38.649 where: short stacking energy: -22.579 Base-Backbone interact. energy: -0.067 local terms energy: -50.336320 where: bonds (distance) C4'-P energy: -7.305 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -4.133 tors. eta vs tors. theta energy: -0.326 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -86.397783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.397783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.397783 (E_RNA) where: Base-Base interactions energy: -28.853 where: short stacking energy: -25.033 Base-Backbone interact. energy: 0.432 local terms energy: -57.976858 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -83.509364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.509364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.509364 (E_RNA) where: Base-Base interactions energy: -23.385 where: short stacking energy: -23.072 Base-Backbone interact. energy: -0.906 local terms energy: -59.218295 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: 3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -263.480001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.480001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.480001 (E_RNA) where: Base-Base interactions energy: -173.701 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.005 local terms energy: -89.773521 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -263.101412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.101412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.101412 (E_RNA) where: Base-Base interactions energy: -168.055 where: short stacking energy: -77.229 Base-Backbone interact. energy: 0.145 local terms energy: -95.191850 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -241.608373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.608373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.608373 (E_RNA) where: Base-Base interactions energy: -153.128 where: short stacking energy: -70.743 Base-Backbone interact. energy: -0.246 local terms energy: -88.234873 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -171.066059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.066059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.066059 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -48.984 Base-Backbone interact. energy: -0.507 local terms energy: -74.421660 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -13.532 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -183.812647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.812647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.812647 (E_RNA) where: Base-Base interactions energy: -103.180 where: short stacking energy: -52.185 Base-Backbone interact. energy: -0.103 local terms energy: -80.529143 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -111.308230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.308230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.308230 (E_RNA) where: Base-Base interactions energy: -42.430 where: short stacking energy: -39.024 Base-Backbone interact. energy: -0.037 local terms energy: -68.841169 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -93.117799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.117799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.117799 (E_RNA) where: Base-Base interactions energy: -40.401 where: short stacking energy: -21.962 Base-Backbone interact. energy: -0.328 local terms energy: -52.388767 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: 1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -84.132487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.132487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.132487 (E_RNA) where: Base-Base interactions energy: -23.733 where: short stacking energy: -19.847 Base-Backbone interact. energy: 0.056 local terms energy: -60.455302 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -3.556 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -92.307493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.307493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.307493 (E_RNA) where: Base-Base interactions energy: -27.425 where: short stacking energy: -20.667 Base-Backbone interact. energy: -0.143 local terms energy: -64.739362 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -11.057 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -97.140210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.140210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.140210 (E_RNA) where: Base-Base interactions energy: -32.205 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.194 local terms energy: -64.741283 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -251.958459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.958459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.958459 (E_RNA) where: Base-Base interactions energy: -160.817 where: short stacking energy: -71.749 Base-Backbone interact. energy: -0.022 local terms energy: -91.118706 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -253.591837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.591837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.591837 (E_RNA) where: Base-Base interactions energy: -169.997 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.002 local terms energy: -83.593683 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -25.330 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -243.209384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.209384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.209384 (E_RNA) where: Base-Base interactions energy: -153.599 where: short stacking energy: -71.946 Base-Backbone interact. energy: -0.356 local terms energy: -89.254352 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -170.769477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.769477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.769477 (E_RNA) where: Base-Base interactions energy: -98.914 where: short stacking energy: -49.823 Base-Backbone interact. energy: -0.169 local terms energy: -71.686188 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -180.413273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.413273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.413273 (E_RNA) where: Base-Base interactions energy: -117.277 where: short stacking energy: -59.650 Base-Backbone interact. energy: -0.073 local terms energy: -63.063888 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -111.004779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.004779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.004779 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.099 local terms energy: -74.126261 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -12.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -101.876536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.876536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.876536 (E_RNA) where: Base-Base interactions energy: -51.683 where: short stacking energy: -31.064 Base-Backbone interact. energy: 2.977 local terms energy: -53.170566 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -2.748 tors. eta vs tors. theta energy: -8.446 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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -96.555437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.555437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.555437 (E_RNA) where: Base-Base interactions energy: -40.523 where: short stacking energy: -27.183 Base-Backbone interact. energy: -0.109 local terms energy: -55.922767 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -88.114851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.114851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.114851 (E_RNA) where: Base-Base interactions energy: -34.111 where: short stacking energy: -20.899 Base-Backbone interact. energy: -0.319 local terms energy: -53.684707 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -82.326418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.326418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.326418 (E_RNA) where: Base-Base interactions energy: -29.058 where: short stacking energy: -23.236 Base-Backbone interact. energy: -0.975 local terms energy: -52.293872 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -9.021 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -13.456 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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -256.187758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.187758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.187758 (E_RNA) where: Base-Base interactions energy: -173.637 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.017 local terms energy: -82.533746 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -255.384886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.384886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.384886 (E_RNA) where: Base-Base interactions energy: -169.125 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.027 local terms energy: -86.232850 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -25.613 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: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -241.130007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.130007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.130007 (E_RNA) where: Base-Base interactions energy: -161.760 where: short stacking energy: -73.791 Base-Backbone interact. energy: -0.395 local terms energy: -78.974264 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -165.800506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.800506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.800506 (E_RNA) where: Base-Base interactions energy: -99.308 where: short stacking energy: -43.739 Base-Backbone interact. energy: -0.967 local terms energy: -65.525217 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -4.835 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -172.422668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.422668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.422668 (E_RNA) where: Base-Base interactions energy: -97.354 where: short stacking energy: -44.642 Base-Backbone interact. energy: -0.185 local terms energy: -74.883207 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -101.323296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.323296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.323296 (E_RNA) where: Base-Base interactions energy: -35.509 where: short stacking energy: -18.627 Base-Backbone interact. energy: -0.089 local terms energy: -65.725618 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -2.359 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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -99.946113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.946113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.946113 (E_RNA) where: Base-Base interactions energy: -37.346 where: short stacking energy: -34.130 Base-Backbone interact. energy: -0.174 local terms energy: -62.425832 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -102.927855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.927855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.927855 (E_RNA) where: Base-Base interactions energy: -29.994 where: short stacking energy: -29.994 Base-Backbone interact. energy: -0.319 local terms energy: -72.614575 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -106.349023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.349023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.349023 (E_RNA) where: Base-Base interactions energy: -54.965 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.151 local terms energy: -51.232867 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -78.798552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.798552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.798552 (E_RNA) where: Base-Base interactions energy: -24.250 where: short stacking energy: -20.983 Base-Backbone interact. energy: -0.680 local terms energy: -53.868486 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: 1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -261.617308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.617308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.617308 (E_RNA) where: Base-Base interactions energy: -169.048 where: short stacking energy: -77.923 Base-Backbone interact. energy: 0.013 local terms energy: -92.581885 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -26.374 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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -252.751418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.751418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.751418 (E_RNA) where: Base-Base interactions energy: -163.262 where: short stacking energy: -71.279 Base-Backbone interact. energy: -0.130 local terms energy: -89.359266 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -23.237 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -241.019053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.019053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.019053 (E_RNA) where: Base-Base interactions energy: -156.132 where: short stacking energy: -73.028 Base-Backbone interact. energy: -0.082 local terms energy: -84.804799 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -177.075147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.075147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.075147 (E_RNA) where: Base-Base interactions energy: -101.574 where: short stacking energy: -46.736 Base-Backbone interact. energy: -0.518 local terms energy: -74.983285 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -10.789 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -189.294747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.294747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.294747 (E_RNA) where: Base-Base interactions energy: -115.464 where: short stacking energy: -61.961 Base-Backbone interact. energy: -0.035 local terms energy: -73.795279 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -106.413448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.413448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.413448 (E_RNA) where: Base-Base interactions energy: -43.450 where: short stacking energy: -30.640 Base-Backbone interact. energy: -0.358 local terms energy: -62.605940 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -3.207 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -110.414793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.414793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.414793 (E_RNA) where: Base-Base interactions energy: -41.016 where: short stacking energy: -32.363 Base-Backbone interact. energy: -0.050 local terms energy: -69.349533 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -5.698 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -95.897553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.897553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.897553 (E_RNA) where: Base-Base interactions energy: -46.563 where: short stacking energy: -34.925 Base-Backbone interact. energy: -0.246 local terms energy: -49.088398 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -90.346880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.346880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.346880 (E_RNA) where: Base-Base interactions energy: -30.677 where: short stacking energy: -30.677 Base-Backbone interact. energy: 0.641 local terms energy: -60.310780 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -75.108762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.108762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.108762 (E_RNA) where: Base-Base interactions energy: -23.472 where: short stacking energy: -23.472 Base-Backbone interact. energy: 0.277 local terms energy: -51.913315 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: 2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -268.606591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.606591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.606591 (E_RNA) where: Base-Base interactions energy: -173.204 where: short stacking energy: -79.985 Base-Backbone interact. energy: 0.761 local terms energy: -96.163613 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -27.757 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -251.435952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.435952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.435952 (E_RNA) where: Base-Base interactions energy: -158.731 where: short stacking energy: -78.710 Base-Backbone interact. energy: -0.022 local terms energy: -92.682022 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -241.157504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.157504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.157504 (E_RNA) where: Base-Base interactions energy: -165.548 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.140 local terms energy: -75.468970 where: bonds (distance) C4'-P energy: -9.724 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -20.710 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: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -235.089571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.089571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.089571 (E_RNA) where: Base-Base interactions energy: -157.916 where: short stacking energy: -66.297 Base-Backbone interact. energy: -0.201 local terms energy: -76.973052 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -17.494 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: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -160.548094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.548094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.548094 (E_RNA) where: Base-Base interactions energy: -93.677 where: short stacking energy: -51.121 Base-Backbone interact. energy: -0.041 local terms energy: -66.830444 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -10.850 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -120.016021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.016021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.016021 (E_RNA) where: Base-Base interactions energy: -55.919 where: short stacking energy: -24.278 Base-Backbone interact. energy: 0.803 local terms energy: -64.900583 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -90.365308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.365308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.365308 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -32.699 Base-Backbone interact. energy: -0.092 local terms energy: -57.478289 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -106.059708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.059708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.059708 (E_RNA) where: Base-Base interactions energy: -47.926 where: short stacking energy: -18.194 Base-Backbone interact. energy: -0.533 local terms energy: -57.601168 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -81.793688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.793688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.793688 (E_RNA) where: Base-Base interactions energy: -26.487 where: short stacking energy: -20.709 Base-Backbone interact. energy: 0.390 local terms energy: -55.696776 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -85.732710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.732710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.732710 (E_RNA) where: Base-Base interactions energy: -30.073 where: short stacking energy: -26.584 Base-Backbone interact. energy: -0.173 local terms energy: -55.486859 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -267.293141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.293141 (E_RNA) where: Base-Base interactions energy: -168.313 where: short stacking energy: -79.594 Base-Backbone interact. energy: -0.007 local terms energy: -98.973501 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -243.461983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.461983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.461983 (E_RNA) where: Base-Base interactions energy: -156.539 where: short stacking energy: -69.142 Base-Backbone interact. energy: -0.032 local terms energy: -86.891585 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -236.769476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.769476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.769476 (E_RNA) where: Base-Base interactions energy: -146.339 where: short stacking energy: -66.142 Base-Backbone interact. energy: -0.285 local terms energy: -90.145077 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -16.290 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -236.517476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.517476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.517476 (E_RNA) where: Base-Base interactions energy: -154.061 where: short stacking energy: -66.694 Base-Backbone interact. energy: -0.103 local terms energy: -82.353508 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -168.739213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.739213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.739213 (E_RNA) where: Base-Base interactions energy: -92.301 where: short stacking energy: -45.859 Base-Backbone interact. energy: -0.328 local terms energy: -76.111106 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -8.375 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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -114.267270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.267270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.267270 (E_RNA) where: Base-Base interactions energy: -45.448 where: short stacking energy: -31.664 Base-Backbone interact. energy: -1.043 local terms energy: -67.776567 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -6.954 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -124.142061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.142061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.142061 (E_RNA) where: Base-Base interactions energy: -62.185 where: short stacking energy: -28.837 Base-Backbone interact. energy: 0.153 local terms energy: -62.109575 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -11.332 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: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -94.458068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.458068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.458068 (E_RNA) where: Base-Base interactions energy: -29.269 where: short stacking energy: -29.269 Base-Backbone interact. energy: -0.181 local terms energy: -65.008053 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -97.224302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.224302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.224302 (E_RNA) where: Base-Base interactions energy: -36.177 where: short stacking energy: -19.586 Base-Backbone interact. energy: 0.701 local terms energy: -61.749147 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -81.887962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.887962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.887962 (E_RNA) where: Base-Base interactions energy: -30.910 where: short stacking energy: -22.029 Base-Backbone interact. energy: -0.239 local terms energy: -50.739233 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: 6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -259.218865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.218865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.218865 (E_RNA) where: Base-Base interactions energy: -168.457 where: short stacking energy: -69.745 Base-Backbone interact. energy: -0.189 local terms energy: -90.572905 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -248.382621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.382621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.382621 (E_RNA) where: Base-Base interactions energy: -159.905 where: short stacking energy: -74.049 Base-Backbone interact. energy: 1.234 local terms energy: -89.712303 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -248.725715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.725715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.725715 (E_RNA) where: Base-Base interactions energy: -158.430 where: short stacking energy: -75.233 Base-Backbone interact. energy: -0.002 local terms energy: -90.294293 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -23.984 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: 429 Temperature: 1.050000 Total energy: -238.075534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.075534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.075534 (E_RNA) where: Base-Base interactions energy: -149.368 where: short stacking energy: -67.587 Base-Backbone interact. energy: -0.089 local terms energy: -88.617949 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -18.727 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -168.299748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.299748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.299748 (E_RNA) where: Base-Base interactions energy: -92.786 where: short stacking energy: -41.082 Base-Backbone interact. energy: -0.112 local terms energy: -75.401356 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -14.440 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -113.832826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.832826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.832826 (E_RNA) where: Base-Base interactions energy: -50.634 where: short stacking energy: -43.430 Base-Backbone interact. energy: -0.269 local terms energy: -62.929135 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -7.800 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: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -98.619228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.619228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619228 (E_RNA) where: Base-Base interactions energy: -39.462 where: short stacking energy: -34.827 Base-Backbone interact. energy: 1.490 local terms energy: -60.646485 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -10.311 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -97.951493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.951493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.951493 (E_RNA) where: Base-Base interactions energy: -30.902 where: short stacking energy: -28.126 Base-Backbone interact. energy: -0.145 local terms energy: -66.904694 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -6.684 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -88.423698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.423698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.423698 (E_RNA) where: Base-Base interactions energy: -33.890 where: short stacking energy: -33.890 Base-Backbone interact. energy: -0.102 local terms energy: -54.431986 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -1.729 tors. eta vs tors. theta energy: -7.469 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: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -74.804359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.804359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.804359 (E_RNA) where: Base-Base interactions energy: -28.828 where: short stacking energy: -24.567 Base-Backbone interact. energy: 0.057 local terms energy: -46.032915 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -256.260187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.260187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.260187 (E_RNA) where: Base-Base interactions energy: -161.008 where: short stacking energy: -77.084 Base-Backbone interact. energy: -0.076 local terms energy: -95.176284 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -255.855422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.855422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.855422 (E_RNA) where: Base-Base interactions energy: -161.015 where: short stacking energy: -62.154 Base-Backbone interact. energy: 0.092 local terms energy: -94.932837 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -23.177 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: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -248.987128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.987128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.987128 (E_RNA) where: Base-Base interactions energy: -154.486 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.031 local terms energy: -94.470023 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -237.071775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.071775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.071775 (E_RNA) where: Base-Base interactions energy: -157.470 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.331 local terms energy: -79.270821 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -152.829885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.829885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.829885 (E_RNA) where: Base-Base interactions energy: -95.465 where: short stacking energy: -39.454 Base-Backbone interact. energy: -0.711 local terms energy: -56.653349 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -4.651 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -108.544528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.544528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.544528 (E_RNA) where: Base-Base interactions energy: -36.790 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.856 local terms energy: -70.898965 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -93.907989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.907989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.907989 (E_RNA) where: Base-Base interactions energy: -29.747 where: short stacking energy: -29.747 Base-Backbone interact. energy: -0.151 local terms energy: -64.009754 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -87.602884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.602884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.602884 (E_RNA) where: Base-Base interactions energy: -33.476 where: short stacking energy: -21.225 Base-Backbone interact. energy: -0.268 local terms energy: -53.859020 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -91.101507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.101507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.101507 (E_RNA) where: Base-Base interactions energy: -27.652 where: short stacking energy: -26.852 Base-Backbone interact. energy: -0.067 local terms energy: -63.383038 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -82.480237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.480237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.480237 (E_RNA) where: Base-Base interactions energy: -36.118 where: short stacking energy: -17.076 Base-Backbone interact. energy: -0.163 local terms energy: -46.199127 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: 5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -257.953545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.953545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.953545 (E_RNA) where: Base-Base interactions energy: -165.048 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.187 local terms energy: -92.718764 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -258.437882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.437882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.437882 (E_RNA) where: Base-Base interactions energy: -164.357 where: short stacking energy: -73.911 Base-Backbone interact. energy: -0.239 local terms energy: -93.842254 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -238.898213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.898213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.898213 (E_RNA) where: Base-Base interactions energy: -146.518 where: short stacking energy: -67.005 Base-Backbone interact. energy: 0.008 local terms energy: -92.387904 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -229.815005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.815005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.815005 (E_RNA) where: Base-Base interactions energy: -152.009 where: short stacking energy: -64.630 Base-Backbone interact. energy: -0.029 local terms energy: -77.776278 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -10.988 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -149.726487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.726487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.726487 (E_RNA) where: Base-Base interactions energy: -88.594 where: short stacking energy: -44.083 Base-Backbone interact. energy: -0.669 local terms energy: -60.464181 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -104.963634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.963634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.963634 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -28.914 Base-Backbone interact. energy: -0.187 local terms energy: -58.211496 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -3.809 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -92.758525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.758525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.758525 (E_RNA) where: Base-Base interactions energy: -31.647 where: short stacking energy: -28.672 Base-Backbone interact. energy: -0.684 local terms energy: -60.427489 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: 0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -97.497912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.497912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.497912 (E_RNA) where: Base-Base interactions energy: -36.666 where: short stacking energy: -37.401 Base-Backbone interact. energy: -0.196 local terms energy: -60.635575 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -7.956 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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -98.673401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.673401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.673401 (E_RNA) where: Base-Base interactions energy: -51.784 where: short stacking energy: -41.596 Base-Backbone interact. energy: -0.240 local terms energy: -46.649130 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -3.810 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -75.578695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.578695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.578695 (E_RNA) where: Base-Base interactions energy: -21.792 where: short stacking energy: -21.263 Base-Backbone interact. energy: -0.137 local terms energy: -53.649140 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -1.385 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -260.277633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.277633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.277633 (E_RNA) where: Base-Base interactions energy: -168.079 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.010 local terms energy: -92.188304 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -27.631 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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -253.940349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.940349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.940349 (E_RNA) where: Base-Base interactions energy: -164.857 where: short stacking energy: -78.028 Base-Backbone interact. energy: -0.298 local terms energy: -88.785187 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -22.887 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -237.858359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.858359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.858359 (E_RNA) where: Base-Base interactions energy: -156.696 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.056 local terms energy: -81.106718 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -234.999235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.999235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.999235 (E_RNA) where: Base-Base interactions energy: -155.665 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.236 local terms energy: -79.098559 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -173.784552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.784552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.784552 (E_RNA) where: Base-Base interactions energy: -103.707 where: short stacking energy: -44.478 Base-Backbone interact. energy: -0.332 local terms energy: -69.745807 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -97.269001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.269001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.269001 (E_RNA) where: Base-Base interactions energy: -34.803 where: short stacking energy: -24.073 Base-Backbone interact. energy: -0.027 local terms energy: -62.439012 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -100.111724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.111724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.111724 (E_RNA) where: Base-Base interactions energy: -37.009 where: short stacking energy: -28.799 Base-Backbone interact. energy: -0.152 local terms energy: -62.951127 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -84.475566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.475566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.475566 (E_RNA) where: Base-Base interactions energy: -29.223 where: short stacking energy: -26.039 Base-Backbone interact. energy: -0.137 local terms energy: -55.115065 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: 1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -87.954616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.954616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.954616 (E_RNA) where: Base-Base interactions energy: -28.138 where: short stacking energy: -24.630 Base-Backbone interact. energy: -0.050 local terms energy: -59.766873 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -88.602437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.602437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.602437 (E_RNA) where: Base-Base interactions energy: -31.592 where: short stacking energy: -29.736 Base-Backbone interact. energy: -0.276 local terms energy: -56.734137 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -2.245 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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -263.051596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.051596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.051596 (E_RNA) where: Base-Base interactions energy: -165.535 where: short stacking energy: -78.881 Base-Backbone interact. energy: -0.319 local terms energy: -97.198189 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -251.383361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.383361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.383361 (E_RNA) where: Base-Base interactions energy: -157.846 where: short stacking energy: -73.828 Base-Backbone interact. energy: -0.615 local terms energy: -92.921767 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -245.465909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.465909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.465909 (E_RNA) where: Base-Base interactions energy: -163.276 where: short stacking energy: -73.388 Base-Backbone interact. energy: -0.004 local terms energy: -82.186141 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -245.436165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.436165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.436165 (E_RNA) where: Base-Base interactions energy: -155.942 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.041 local terms energy: -89.452392 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -165.521117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.521117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.521117 (E_RNA) where: Base-Base interactions energy: -88.454 where: short stacking energy: -41.162 Base-Backbone interact. energy: 0.013 local terms energy: -77.080519 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -92.205244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.205244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.205244 (E_RNA) where: Base-Base interactions energy: -33.393 where: short stacking energy: -32.713 Base-Backbone interact. energy: 0.303 local terms energy: -59.115939 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -2.923 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -100.827051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.827051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.827051 (E_RNA) where: Base-Base interactions energy: -36.602 where: short stacking energy: -31.891 Base-Backbone interact. energy: -0.003 local terms energy: -64.221398 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -7.734 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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -90.421322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.421322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.421322 (E_RNA) where: Base-Base interactions energy: -34.582 where: short stacking energy: -16.760 Base-Backbone interact. energy: -0.888 local terms energy: -54.950953 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -9.067 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -96.261324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.261324 (E_RNA) where: Base-Base interactions energy: -43.015 where: short stacking energy: -37.857 Base-Backbone interact. energy: 0.690 local terms energy: -53.936304 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -86.541897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.541897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.541897 (E_RNA) where: Base-Base interactions energy: -30.742 where: short stacking energy: -30.742 Base-Backbone interact. energy: -0.266 local terms energy: -55.533280 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -1.580 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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -263.011293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.011293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.011293 (E_RNA) where: Base-Base interactions energy: -174.271 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.018 local terms energy: -88.721603 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -244.750490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.750490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.750490 (E_RNA) where: Base-Base interactions energy: -167.686 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.041 local terms energy: -77.023090 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -253.583517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.583517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.583517 (E_RNA) where: Base-Base interactions energy: -165.986 where: short stacking energy: -77.022 Base-Backbone interact. energy: -0.041 local terms energy: -87.555886 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -243.487256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.487256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.487256 (E_RNA) where: Base-Base interactions energy: -151.413 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.004 local terms energy: -92.070634 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -27.000 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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -159.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.182929 (E_RNA) where: Base-Base interactions energy: -87.191 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.196 local terms energy: -71.795764 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -106.847470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.847470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.847470 (E_RNA) where: Base-Base interactions energy: -47.404 where: short stacking energy: -21.602 Base-Backbone interact. energy: -0.104 local terms energy: -59.339139 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -98.091319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.091319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.091319 (E_RNA) where: Base-Base interactions energy: -23.618 where: short stacking energy: -23.618 Base-Backbone interact. energy: -0.107 local terms energy: -74.366985 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -5.391 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -90.692895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.692895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.692895 (E_RNA) where: Base-Base interactions energy: -21.886 where: short stacking energy: -20.593 Base-Backbone interact. energy: -0.198 local terms energy: -68.609452 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -83.883498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.883498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.883498 (E_RNA) where: Base-Base interactions energy: -30.786 where: short stacking energy: -30.786 Base-Backbone interact. energy: -0.219 local terms energy: -52.878773 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -6.331 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: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -85.493464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.493464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.493464 (E_RNA) where: Base-Base interactions energy: -34.236 where: short stacking energy: -25.092 Base-Backbone interact. energy: 1.881 local terms energy: -53.138391 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -260.158973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.158973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.158973 (E_RNA) where: Base-Base interactions energy: -162.290 where: short stacking energy: -75.538 Base-Backbone interact. energy: -0.179 local terms energy: -97.689601 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -255.211829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.211829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.211829 (E_RNA) where: Base-Base interactions energy: -165.543 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.002 local terms energy: -89.666609 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -22.283 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: 435 Temperature: 1.000000 Total energy: -238.918619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.918619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.918619 (E_RNA) where: Base-Base interactions energy: -154.043 where: short stacking energy: -73.304 Base-Backbone interact. energy: -0.742 local terms energy: -84.133306 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -25.181 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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -244.033321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.033321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.033321 (E_RNA) where: Base-Base interactions energy: -156.374 where: short stacking energy: -71.706 Base-Backbone interact. energy: -0.003 local terms energy: -87.656292 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -173.916770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.916770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.916770 (E_RNA) where: Base-Base interactions energy: -99.631 where: short stacking energy: -44.052 Base-Backbone interact. energy: -0.665 local terms energy: -73.620786 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -99.263723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.263723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.263723 (E_RNA) where: Base-Base interactions energy: -44.892 where: short stacking energy: -26.334 Base-Backbone interact. energy: -0.216 local terms energy: -54.155278 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -94.286725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.286725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.286725 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -32.265 Base-Backbone interact. energy: -0.174 local terms energy: -59.291290 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -93.506205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.506205 (E_RNA) where: Base-Base interactions energy: -33.975 where: short stacking energy: -28.297 Base-Backbone interact. energy: -0.233 local terms energy: -59.297704 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -3.431 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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -92.657010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.657010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.657010 (E_RNA) where: Base-Base interactions energy: -39.621 where: short stacking energy: -32.993 Base-Backbone interact. energy: -0.004 local terms energy: -53.032084 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -4.092 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -87.176891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.176891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.176891 (E_RNA) where: Base-Base interactions energy: -37.833 where: short stacking energy: -29.854 Base-Backbone interact. energy: 0.428 local terms energy: -49.771942 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: 1.783 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -258.365984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.365984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.365984 (E_RNA) where: Base-Base interactions energy: -168.574 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.172 local terms energy: -89.619707 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -258.296213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.296213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.296213 (E_RNA) where: Base-Base interactions energy: -164.728 where: short stacking energy: -75.154 Base-Backbone interact. energy: -0.002 local terms energy: -93.566327 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -24.313 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -251.957411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.957411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.957411 (E_RNA) where: Base-Base interactions energy: -162.953 where: short stacking energy: -79.729 Base-Backbone interact. energy: -0.001 local terms energy: -89.003992 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -231.745983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.745983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.745983 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -76.117 Base-Backbone interact. energy: -0.001 local terms energy: -80.881360 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -181.360333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.360333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.360333 (E_RNA) where: Base-Base interactions energy: -114.098 where: short stacking energy: -53.824 Base-Backbone interact. energy: 0.348 local terms energy: -67.609747 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -14.116 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -102.516903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.516903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.516903 (E_RNA) where: Base-Base interactions energy: -40.309 where: short stacking energy: -33.638 Base-Backbone interact. energy: 2.930 local terms energy: -65.137657 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -92.479404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.479404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.479404 (E_RNA) where: Base-Base interactions energy: -43.751 where: short stacking energy: -30.179 Base-Backbone interact. energy: -0.209 local terms energy: -48.519383 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: 4.869 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -92.083279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.083279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.083279 (E_RNA) where: Base-Base interactions energy: -42.027 where: short stacking energy: -16.871 Base-Backbone interact. energy: 3.615 local terms energy: -53.671339 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -8.260 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -86.537791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.537791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.537791 (E_RNA) where: Base-Base interactions energy: -28.511 where: short stacking energy: -24.098 Base-Backbone interact. energy: -1.146 local terms energy: -56.881050 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -2.230 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: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -74.590756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.590756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.590756 (E_RNA) where: Base-Base interactions energy: -24.684 where: short stacking energy: -21.102 Base-Backbone interact. energy: -0.358 local terms energy: -49.548679 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: 5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -244.665575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.665575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.665575 (E_RNA) where: Base-Base interactions energy: -152.389 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.118 local terms energy: -92.158367 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -261.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.697767 (E_RNA) where: Base-Base interactions energy: -172.306 where: short stacking energy: -75.293 Base-Backbone interact. energy: 1.152 local terms energy: -90.542917 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -24.856 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -249.374434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.374434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.374434 (E_RNA) where: Base-Base interactions energy: -161.568 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.039 local terms energy: -87.766987 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -25.532 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -229.118853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.118853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.118853 (E_RNA) where: Base-Base interactions energy: -142.171 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.415 local terms energy: -86.533202 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -18.111 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -183.093427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.093427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.093427 (E_RNA) where: Base-Base interactions energy: -106.261 where: short stacking energy: -49.332 Base-Backbone interact. energy: -0.056 local terms energy: -76.776406 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -12.327 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: 437 Temperature: 1.150000 Total energy: -121.975537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.975537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.975537 (E_RNA) where: Base-Base interactions energy: -56.164 where: short stacking energy: -40.748 Base-Backbone interact. energy: 0.020 local terms energy: -65.831647 where: bonds (distance) C4'-P energy: -8.448 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -90.954345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.954345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.954345 (E_RNA) where: Base-Base interactions energy: -33.505 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.313 local terms energy: -57.135736 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -109.213529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.213529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.213529 (E_RNA) where: Base-Base interactions energy: -50.270 where: short stacking energy: -32.421 Base-Backbone interact. energy: -0.338 local terms energy: -58.605109 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -12.696 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -88.878624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.878624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.878624 (E_RNA) where: Base-Base interactions energy: -29.223 where: short stacking energy: -17.197 Base-Backbone interact. energy: -0.358 local terms energy: -59.297562 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: 2.310 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: 437 Temperature: 1.350000 Total energy: -82.128783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.128783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.128783 (E_RNA) where: Base-Base interactions energy: -30.387 where: short stacking energy: -19.275 Base-Backbone interact. energy: -0.306 local terms energy: -51.435653 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: 5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -259.739708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.739708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.739708 (E_RNA) where: Base-Base interactions energy: -161.882 where: short stacking energy: -71.795 Base-Backbone interact. energy: -0.002 local terms energy: -97.856050 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -247.565910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.565910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.565910 (E_RNA) where: Base-Base interactions energy: -161.527 where: short stacking energy: -79.724 Base-Backbone interact. energy: -0.016 local terms energy: -86.022998 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -9.005 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: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -254.162491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.162491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.162491 (E_RNA) where: Base-Base interactions energy: -164.339 where: short stacking energy: -73.590 Base-Backbone interact. energy: -0.101 local terms energy: -89.722310 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -8.814 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: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -213.896529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.896529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.896529 (E_RNA) where: Base-Base interactions energy: -137.474 where: short stacking energy: -55.661 Base-Backbone interact. energy: -0.172 local terms energy: -76.251360 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -189.814670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.814670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.814670 (E_RNA) where: Base-Base interactions energy: -107.552 where: short stacking energy: -54.295 Base-Backbone interact. energy: -0.086 local terms energy: -82.176509 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -101.767521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.767521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.767521 (E_RNA) where: Base-Base interactions energy: -48.576 where: short stacking energy: -38.434 Base-Backbone interact. energy: -0.304 local terms energy: -52.887215 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -103.482882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.482882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.482882 (E_RNA) where: Base-Base interactions energy: -34.168 where: short stacking energy: -28.102 Base-Backbone interact. energy: -0.172 local terms energy: -69.142781 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -92.262153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.262153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.262153 (E_RNA) where: Base-Base interactions energy: -38.703 where: short stacking energy: -25.346 Base-Backbone interact. energy: -0.034 local terms energy: -53.525190 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: 0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -85.213052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.213052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.213052 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -28.452 Base-Backbone interact. energy: 0.414 local terms energy: -46.857508 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -4.120 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -86.449181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.449181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.449181 (E_RNA) where: Base-Base interactions energy: -31.997 where: short stacking energy: -27.103 Base-Backbone interact. energy: 1.171 local terms energy: -55.623812 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -259.942400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.942400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.942400 (E_RNA) where: Base-Base interactions energy: -164.009 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.029 local terms energy: -95.904077 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -26.961 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -260.215854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.215854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.215854 (E_RNA) where: Base-Base interactions energy: -169.452 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.001 local terms energy: -90.763284 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -246.397733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.397733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.397733 (E_RNA) where: Base-Base interactions energy: -158.853 where: short stacking energy: -76.820 Base-Backbone interact. energy: -0.023 local terms energy: -87.521842 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -8.151 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: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -237.440416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.440416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.440416 (E_RNA) where: Base-Base interactions energy: -150.179 where: short stacking energy: -69.016 Base-Backbone interact. energy: -0.019 local terms energy: -87.242382 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -180.161491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.161491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.161491 (E_RNA) where: Base-Base interactions energy: -105.289 where: short stacking energy: -48.953 Base-Backbone interact. energy: -0.423 local terms energy: -74.449478 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -16.003 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: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -98.109204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.109204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.109204 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -34.077 Base-Backbone interact. energy: 0.948 local terms energy: -61.256751 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -100.750692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.750692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750692 (E_RNA) where: Base-Base interactions energy: -38.669 where: short stacking energy: -22.356 Base-Backbone interact. energy: -0.178 local terms energy: -61.903246 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -2.814 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -84.855611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.855611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.855611 (E_RNA) where: Base-Base interactions energy: -30.090 where: short stacking energy: -26.934 Base-Backbone interact. energy: -0.197 local terms energy: -54.568971 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: 2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -88.693567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.693567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.693567 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -24.179 Base-Backbone interact. energy: -0.967 local terms energy: -54.363266 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -2.540 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: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -79.094926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.094926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.094926 (E_RNA) where: Base-Base interactions energy: -30.838 where: short stacking energy: -13.270 Base-Backbone interact. energy: -0.221 local terms energy: -48.035690 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -4.257 tors. eta vs tors. theta energy: 4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -258.273330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.273330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.273330 (E_RNA) where: Base-Base interactions energy: -164.716 where: short stacking energy: -80.152 Base-Backbone interact. energy: -0.029 local terms energy: -93.527726 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -259.601160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.601160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.601160 (E_RNA) where: Base-Base interactions energy: -173.664 where: short stacking energy: -76.387 Base-Backbone interact. energy: -0.005 local terms energy: -85.931991 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -234.399239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.399239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.399239 (E_RNA) where: Base-Base interactions energy: -153.491 where: short stacking energy: -64.510 Base-Backbone interact. energy: -0.459 local terms energy: -80.448874 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -17.639 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: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -240.677109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.677109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.677109 (E_RNA) where: Base-Base interactions energy: -152.443 where: short stacking energy: -72.514 Base-Backbone interact. energy: -0.061 local terms energy: -88.173228 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -23.398 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: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -166.810516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.810516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.810516 (E_RNA) where: Base-Base interactions energy: -99.462 where: short stacking energy: -54.836 Base-Backbone interact. energy: -0.119 local terms energy: -67.229138 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -107.228765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.228765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.228765 (E_RNA) where: Base-Base interactions energy: -36.382 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.052 local terms energy: -70.794133 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -10.139 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: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -84.374065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.374065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.374065 (E_RNA) where: Base-Base interactions energy: -27.640 where: short stacking energy: -15.116 Base-Backbone interact. energy: -0.181 local terms energy: -56.553735 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: 1.980 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: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -93.694562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.694562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.694562 (E_RNA) where: Base-Base interactions energy: -34.093 where: short stacking energy: -34.993 Base-Backbone interact. energy: -0.039 local terms energy: -59.562396 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -89.754942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.754942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.754942 (E_RNA) where: Base-Base interactions energy: -29.699 where: short stacking energy: -24.537 Base-Backbone interact. energy: -0.329 local terms energy: -59.726587 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -5.915 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -72.734528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.734528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.734528 (E_RNA) where: Base-Base interactions energy: -16.228 where: short stacking energy: -14.187 Base-Backbone interact. energy: -0.182 local terms energy: -56.324775 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -8.466 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -261.937812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.937812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.937812 (E_RNA) where: Base-Base interactions energy: -167.798 where: short stacking energy: -73.013 Base-Backbone interact. energy: -0.001 local terms energy: -94.139373 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -251.905670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.905670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.905670 (E_RNA) where: Base-Base interactions energy: -163.305 where: short stacking energy: -68.424 Base-Backbone interact. energy: 0.601 local terms energy: -89.201345 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -246.329190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.329190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.329190 (E_RNA) where: Base-Base interactions energy: -157.635 where: short stacking energy: -70.661 Base-Backbone interact. energy: -0.021 local terms energy: -88.673025 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -23.343 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -241.292869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.292869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.292869 (E_RNA) where: Base-Base interactions energy: -157.703 where: short stacking energy: -71.372 Base-Backbone interact. energy: -0.083 local terms energy: -83.507009 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -183.126022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.126022 (E_RNA) where: Base-Base interactions energy: -111.608 where: short stacking energy: -51.368 Base-Backbone interact. energy: -0.722 local terms energy: -70.795912 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -3.428 tors. eta vs tors. theta energy: -10.308 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -139.920662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.920662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.920662 (E_RNA) where: Base-Base interactions energy: -72.026 where: short stacking energy: -45.760 Base-Backbone interact. energy: -0.198 local terms energy: -67.696857 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -8.569 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -99.726840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.726840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.726840 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -25.237 Base-Backbone interact. energy: -0.274 local terms energy: -55.641183 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -0.433 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -89.862148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.862148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.862148 (E_RNA) where: Base-Base interactions energy: -39.317 where: short stacking energy: -37.507 Base-Backbone interact. energy: -0.184 local terms energy: -50.361191 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: 0.650 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -85.634030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.634030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.634030 (E_RNA) where: Base-Base interactions energy: -27.090 where: short stacking energy: -22.774 Base-Backbone interact. energy: -0.354 local terms energy: -58.189857 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -2.196 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -88.553371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.553371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.553371 (E_RNA) where: Base-Base interactions energy: -30.924 where: short stacking energy: -23.838 Base-Backbone interact. energy: 0.735 local terms energy: -58.363867 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -2.845 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -255.513932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.513932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.513932 (E_RNA) where: Base-Base interactions energy: -164.644 where: short stacking energy: -75.039 Base-Backbone interact. energy: 0.329 local terms energy: -91.198619 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -255.381911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.381911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.381911 (E_RNA) where: Base-Base interactions energy: -167.900 where: short stacking energy: -77.264 Base-Backbone interact. energy: 0.330 local terms energy: -87.812275 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -249.732532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.732532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.732532 (E_RNA) where: Base-Base interactions energy: -158.079 where: short stacking energy: -71.925 Base-Backbone interact. energy: -0.003 local terms energy: -91.650104 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -241.077103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.077103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.077103 (E_RNA) where: Base-Base interactions energy: -152.988 where: short stacking energy: -69.782 Base-Backbone interact. energy: -0.024 local terms energy: -88.065668 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -21.405 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: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -163.576488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.576488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.576488 (E_RNA) where: Base-Base interactions energy: -98.128 where: short stacking energy: -36.418 Base-Backbone interact. energy: -0.887 local terms energy: -64.561859 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -6.801 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -117.309905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.309905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.309905 (E_RNA) where: Base-Base interactions energy: -55.664 where: short stacking energy: -41.375 Base-Backbone interact. energy: -0.104 local terms energy: -61.542083 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -107.417312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.417312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.417312 (E_RNA) where: Base-Base interactions energy: -41.839 where: short stacking energy: -37.761 Base-Backbone interact. energy: -0.476 local terms energy: -65.101637 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -2.866 tors. eta vs tors. theta energy: -9.281 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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -104.932435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.932435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.932435 (E_RNA) where: Base-Base interactions energy: -40.469 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.044 local terms energy: -64.418937 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -5.350 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -78.739414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.739414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.739414 (E_RNA) where: Base-Base interactions energy: -24.322 where: short stacking energy: -23.704 Base-Backbone interact. energy: -1.123 local terms energy: -53.295193 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -0.937 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -71.899596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.899596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.899596 (E_RNA) where: Base-Base interactions energy: -28.202 where: short stacking energy: -26.846 Base-Backbone interact. energy: 1.458 local terms energy: -45.155753 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -2.774 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -257.186968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.186968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.186968 (E_RNA) where: Base-Base interactions energy: -160.618 where: short stacking energy: -83.732 Base-Backbone interact. energy: 0.400 local terms energy: -96.969301 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -28.070 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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -261.815352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.815352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.815352 (E_RNA) where: Base-Base interactions energy: -172.193 where: short stacking energy: -76.586 Base-Backbone interact. energy: 1.415 local terms energy: -91.037752 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -240.108684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.108684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.108684 (E_RNA) where: Base-Base interactions energy: -159.435 where: short stacking energy: -68.098 Base-Backbone interact. energy: -0.011 local terms energy: -80.662236 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -233.400911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.400911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.400911 (E_RNA) where: Base-Base interactions energy: -148.575 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.178 local terms energy: -84.648193 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -176.705204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.705204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.705204 (E_RNA) where: Base-Base interactions energy: -108.660 where: short stacking energy: -56.209 Base-Backbone interact. energy: -0.220 local terms energy: -67.825317 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -8.698 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -107.938958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.938958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.938958 (E_RNA) where: Base-Base interactions energy: -52.228 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.530 local terms energy: -55.180058 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -113.731199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.731199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.731199 (E_RNA) where: Base-Base interactions energy: -42.797 where: short stacking energy: -37.657 Base-Backbone interact. energy: -1.180 local terms energy: -69.753753 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -97.573818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.573818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.573818 (E_RNA) where: Base-Base interactions energy: -35.596 where: short stacking energy: -35.446 Base-Backbone interact. energy: -0.148 local terms energy: -61.830404 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -8.986 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -88.073474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.073474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.073474 (E_RNA) where: Base-Base interactions energy: -31.587 where: short stacking energy: -27.317 Base-Backbone interact. energy: 0.941 local terms energy: -57.427421 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -87.948709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.948709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.948709 (E_RNA) where: Base-Base interactions energy: -34.605 where: short stacking energy: -27.347 Base-Backbone interact. energy: -0.205 local terms energy: -53.138380 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -267.444601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.444601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.444601 (E_RNA) where: Base-Base interactions energy: -167.327 where: short stacking energy: -82.256 Base-Backbone interact. energy: 0.428 local terms energy: -100.545680 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -252.096428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.096428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.096428 (E_RNA) where: Base-Base interactions energy: -166.275 where: short stacking energy: -82.736 Base-Backbone interact. energy: -0.108 local terms energy: -85.713332 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -236.247424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.247424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.247424 (E_RNA) where: Base-Base interactions energy: -159.944 where: short stacking energy: -72.846 Base-Backbone interact. energy: 1.072 local terms energy: -77.375919 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -21.211 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -238.236413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.236413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.236413 (E_RNA) where: Base-Base interactions energy: -153.723 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.000 local terms energy: -84.513125 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -176.181697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.181697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.181697 (E_RNA) where: Base-Base interactions energy: -99.160 where: short stacking energy: -53.818 Base-Backbone interact. energy: -0.138 local terms energy: -76.883295 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -115.366871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.366871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.366871 (E_RNA) where: Base-Base interactions energy: -51.962 where: short stacking energy: -41.672 Base-Backbone interact. energy: -0.020 local terms energy: -63.385515 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -8.638 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -95.689743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.689743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.689743 (E_RNA) where: Base-Base interactions energy: -33.218 where: short stacking energy: -22.509 Base-Backbone interact. energy: -1.683 local terms energy: -60.788382 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: 0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -114.884821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.884821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.884821 (E_RNA) where: Base-Base interactions energy: -62.216 where: short stacking energy: -29.190 Base-Backbone interact. energy: -0.297 local terms energy: -52.372112 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -89.611607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.611607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.611607 (E_RNA) where: Base-Base interactions energy: -30.374 where: short stacking energy: -16.343 Base-Backbone interact. energy: -0.057 local terms energy: -59.179803 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -6.382 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: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -78.697545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.697545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.697545 (E_RNA) where: Base-Base interactions energy: -17.054 where: short stacking energy: -17.054 Base-Backbone interact. energy: -0.315 local terms energy: -61.327970 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -261.144287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.144287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.144287 (E_RNA) where: Base-Base interactions energy: -169.056 where: short stacking energy: -79.318 Base-Backbone interact. energy: -0.135 local terms energy: -91.953809 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -250.126482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.126482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.126482 (E_RNA) where: Base-Base interactions energy: -166.214 where: short stacking energy: -78.999 Base-Backbone interact. energy: -0.001 local terms energy: -83.911659 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -25.355 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -237.599684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.599684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.599684 (E_RNA) where: Base-Base interactions energy: -154.440 where: short stacking energy: -68.816 Base-Backbone interact. energy: -0.014 local terms energy: -83.146468 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -20.442 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -252.420540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.420540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.420540 (E_RNA) where: Base-Base interactions energy: -164.390 where: short stacking energy: -60.467 Base-Backbone interact. energy: -0.153 local terms energy: -87.877305 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -186.004012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.004012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.004012 (E_RNA) where: Base-Base interactions energy: -122.299 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.076 local terms energy: -63.628460 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -101.714735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.714735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.714735 (E_RNA) where: Base-Base interactions energy: -52.396 where: short stacking energy: -33.683 Base-Backbone interact. energy: -0.216 local terms energy: -49.102573 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -9.885 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -103.031709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.031709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.031709 (E_RNA) where: Base-Base interactions energy: -38.714 where: short stacking energy: -27.338 Base-Backbone interact. energy: -0.171 local terms energy: -64.146937 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -107.315056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.315056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.315056 (E_RNA) where: Base-Base interactions energy: -66.398 where: short stacking energy: -17.753 Base-Backbone interact. energy: -0.346 local terms energy: -40.570653 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -4.416 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -98.102510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.102510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.102510 (E_RNA) where: Base-Base interactions energy: -42.994 where: short stacking energy: -31.987 Base-Backbone interact. energy: -0.615 local terms energy: -54.493682 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -82.283893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.283893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.283893 (E_RNA) where: Base-Base interactions energy: -26.488 where: short stacking energy: -26.488 Base-Backbone interact. energy: -0.120 local terms energy: -55.675888 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -266.950927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.950927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.950927 (E_RNA) where: Base-Base interactions energy: -175.302 where: short stacking energy: -80.330 Base-Backbone interact. energy: 0.189 local terms energy: -91.838584 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -26.283 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -258.716807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.716807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.716807 (E_RNA) where: Base-Base interactions energy: -170.278 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.172 local terms energy: -88.266144 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -245.504641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.504641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.504641 (E_RNA) where: Base-Base interactions energy: -149.883 where: short stacking energy: -62.206 Base-Backbone interact. energy: -0.021 local terms energy: -95.600660 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -247.456768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.456768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.456768 (E_RNA) where: Base-Base interactions energy: -159.539 where: short stacking energy: -70.525 Base-Backbone interact. energy: -0.080 local terms energy: -87.837881 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -99.554103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.554103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.554103 (E_RNA) where: Base-Base interactions energy: -41.268 where: short stacking energy: -41.268 Base-Backbone interact. energy: -0.093 local terms energy: -58.192586 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -6.184 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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -159.912040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.912040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.912040 (E_RNA) where: Base-Base interactions energy: -85.409 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.757 local terms energy: -73.745848 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -13.313 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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -100.069141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.069141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.069141 (E_RNA) where: Base-Base interactions energy: -30.671 where: short stacking energy: -26.168 Base-Backbone interact. energy: -0.929 local terms energy: -68.469029 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -11.565 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -88.027554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.027554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.027554 (E_RNA) where: Base-Base interactions energy: -35.205 where: short stacking energy: -30.922 Base-Backbone interact. energy: -0.346 local terms energy: -52.476768 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -1.872 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -86.958276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.958276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.958276 (E_RNA) where: Base-Base interactions energy: -35.898 where: short stacking energy: -35.898 Base-Backbone interact. energy: -0.087 local terms energy: -50.973157 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -82.412713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.412713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.412713 (E_RNA) where: Base-Base interactions energy: -19.036 where: short stacking energy: -18.659 Base-Backbone interact. energy: -0.095 local terms energy: -63.281063 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -259.564714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.564714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.564714 (E_RNA) where: Base-Base interactions energy: -173.045 where: short stacking energy: -75.280 Base-Backbone interact. energy: -0.002 local terms energy: -86.517035 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -261.110342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.110342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.110342 (E_RNA) where: Base-Base interactions energy: -166.371 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.009 local terms energy: -94.730010 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -26.348 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: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -242.182094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.182094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.182094 (E_RNA) where: Base-Base interactions energy: -157.086 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.026 local terms energy: -85.070742 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -24.388 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -246.611231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.611231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.611231 (E_RNA) where: Base-Base interactions energy: -150.414 where: short stacking energy: -67.290 Base-Backbone interact. energy: -0.000 local terms energy: -96.196912 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -117.082922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.082922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.082922 (E_RNA) where: Base-Base interactions energy: -40.751 where: short stacking energy: -37.597 Base-Backbone interact. energy: -0.198 local terms energy: -76.134126 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -153.132727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.132727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.132727 (E_RNA) where: Base-Base interactions energy: -89.650 where: short stacking energy: -37.469 Base-Backbone interact. energy: -0.169 local terms energy: -63.313255 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -111.115535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.115535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.115535 (E_RNA) where: Base-Base interactions energy: -42.655 where: short stacking energy: -42.498 Base-Backbone interact. energy: 2.824 local terms energy: -71.284070 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -89.232957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.232957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.232957 (E_RNA) where: Base-Base interactions energy: -49.165 where: short stacking energy: -24.037 Base-Backbone interact. energy: -0.293 local terms energy: -39.775078 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -7.155 flat angles P-C4'-P energy: -3.215 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -89.559463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.559463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.559463 (E_RNA) where: Base-Base interactions energy: -31.509 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.035 local terms energy: -58.015188 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -2.474 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: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -91.850044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.850044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.850044 (E_RNA) where: Base-Base interactions energy: -28.980 where: short stacking energy: -27.653 Base-Backbone interact. energy: -1.294 local terms energy: -61.576075 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -265.655179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.655179 (E_RNA) where: Base-Base interactions energy: -174.579 where: short stacking energy: -81.908 Base-Backbone interact. energy: -0.001 local terms energy: -91.075942 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -258.279419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.279419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.279419 (E_RNA) where: Base-Base interactions energy: -169.306 where: short stacking energy: -83.620 Base-Backbone interact. energy: -0.075 local terms energy: -88.898029 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -238.052837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.052837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.052837 (E_RNA) where: Base-Base interactions energy: -154.503 where: short stacking energy: -75.548 Base-Backbone interact. energy: -0.325 local terms energy: -83.225223 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -21.939 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -241.317286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.317286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.317286 (E_RNA) where: Base-Base interactions energy: -159.892 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.070 local terms energy: -81.355360 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -168.742281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.742281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.742281 (E_RNA) where: Base-Base interactions energy: -93.294 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.026 local terms energy: -75.422275 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -113.950709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.950709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.950709 (E_RNA) where: Base-Base interactions energy: -44.941 where: short stacking energy: -37.539 Base-Backbone interact. energy: -0.309 local terms energy: -68.699795 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -7.715 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -96.918426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.918426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.918426 (E_RNA) where: Base-Base interactions energy: -39.886 where: short stacking energy: -26.997 Base-Backbone interact. energy: -0.536 local terms energy: -56.495691 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -94.345770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.345770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.345770 (E_RNA) where: Base-Base interactions energy: -34.635 where: short stacking energy: -30.157 Base-Backbone interact. energy: -0.252 local terms energy: -59.458934 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -88.839907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.839907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.839907 (E_RNA) where: Base-Base interactions energy: -38.854 where: short stacking energy: -30.644 Base-Backbone interact. energy: -0.324 local terms energy: -49.661603 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: 1.008 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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -83.433796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.433796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.433796 (E_RNA) where: Base-Base interactions energy: -29.612 where: short stacking energy: -19.741 Base-Backbone interact. energy: -0.024 local terms energy: -53.798057 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -265.966009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.966009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.966009 (E_RNA) where: Base-Base interactions energy: -171.662 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.006 local terms energy: -94.298086 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -245.579127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.579127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.579127 (E_RNA) where: Base-Base interactions energy: -152.021 where: short stacking energy: -74.701 Base-Backbone interact. energy: -0.168 local terms energy: -93.389343 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -255.270245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.270245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.270245 (E_RNA) where: Base-Base interactions energy: -167.386 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.011 local terms energy: -87.873090 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -24.760 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: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -224.016508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.016508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.016508 (E_RNA) where: Base-Base interactions energy: -143.367 where: short stacking energy: -65.125 Base-Backbone interact. energy: -0.983 local terms energy: -79.665941 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -17.153 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -150.255257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.255257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.255257 (E_RNA) where: Base-Base interactions energy: -84.080 where: short stacking energy: -33.975 Base-Backbone interact. energy: -0.120 local terms energy: -66.054918 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -106.838344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.838344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.838344 (E_RNA) where: Base-Base interactions energy: -42.625 where: short stacking energy: -35.446 Base-Backbone interact. energy: -0.474 local terms energy: -63.739202 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: 1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -100.405289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.405289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.405289 (E_RNA) where: Base-Base interactions energy: -35.429 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.132 local terms energy: -64.843604 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -102.952220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.952220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.952220 (E_RNA) where: Base-Base interactions energy: -35.898 where: short stacking energy: -32.676 Base-Backbone interact. energy: 0.126 local terms energy: -67.179405 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -87.539526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.539526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.539526 (E_RNA) where: Base-Base interactions energy: -29.025 where: short stacking energy: -24.063 Base-Backbone interact. energy: -0.607 local terms energy: -57.907286 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -81.791850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.791850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.791850 (E_RNA) where: Base-Base interactions energy: -26.572 where: short stacking energy: -26.572 Base-Backbone interact. energy: -0.155 local terms energy: -55.065582 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -261.474421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.474421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.474421 (E_RNA) where: Base-Base interactions energy: -172.411 where: short stacking energy: -76.044 Base-Backbone interact. energy: 0.215 local terms energy: -89.278087 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -22.505 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -252.173452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.173452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.173452 (E_RNA) where: Base-Base interactions energy: -161.396 where: short stacking energy: -71.663 Base-Backbone interact. energy: -0.003 local terms energy: -90.774758 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -239.262434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.262434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.262434 (E_RNA) where: Base-Base interactions energy: -158.983 where: short stacking energy: -71.972 Base-Backbone interact. energy: -0.311 local terms energy: -79.968936 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -235.925947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.925947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.925947 (E_RNA) where: Base-Base interactions energy: -158.012 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.009 local terms energy: -77.904837 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -163.742592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.742592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.742592 (E_RNA) where: Base-Base interactions energy: -99.725 where: short stacking energy: -55.835 Base-Backbone interact. energy: -0.094 local terms energy: -63.924203 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -95.674370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.674370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.674370 (E_RNA) where: Base-Base interactions energy: -33.588 where: short stacking energy: -17.897 Base-Backbone interact. energy: -0.665 local terms energy: -61.420900 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -94.993248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.993248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.993248 (E_RNA) where: Base-Base interactions energy: -26.375 where: short stacking energy: -25.382 Base-Backbone interact. energy: -1.141 local terms energy: -67.477516 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -90.266224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.266224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.266224 (E_RNA) where: Base-Base interactions energy: -36.505 where: short stacking energy: -26.020 Base-Backbone interact. energy: -0.066 local terms energy: -53.694942 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -85.277960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.277960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.277960 (E_RNA) where: Base-Base interactions energy: -34.094 where: short stacking energy: -20.809 Base-Backbone interact. energy: -0.245 local terms energy: -50.938472 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -84.212905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.212905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.212905 (E_RNA) where: Base-Base interactions energy: -22.082 where: short stacking energy: -21.988 Base-Backbone interact. energy: -0.773 local terms energy: -61.357966 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -264.441551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.441551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.441551 (E_RNA) where: Base-Base interactions energy: -170.363 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.001 local terms energy: -94.077577 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -247.137038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.137038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.137038 (E_RNA) where: Base-Base interactions energy: -156.382 where: short stacking energy: -77.321 Base-Backbone interact. energy: -0.002 local terms energy: -90.752827 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -24.753 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -240.895632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.895632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.895632 (E_RNA) where: Base-Base interactions energy: -157.609 where: short stacking energy: -68.648 Base-Backbone interact. energy: -0.581 local terms energy: -82.705001 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -22.199 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -247.052904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.052904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.052904 (E_RNA) where: Base-Base interactions energy: -160.703 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.003 local terms energy: -86.347501 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -154.986817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.986817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.986817 (E_RNA) where: Base-Base interactions energy: -85.599 where: short stacking energy: -34.818 Base-Backbone interact. energy: -0.196 local terms energy: -69.192374 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -8.528 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -116.537195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.537195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.537195 (E_RNA) where: Base-Base interactions energy: -57.365 where: short stacking energy: -30.486 Base-Backbone interact. energy: -0.087 local terms energy: -59.085171 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: 0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -88.120322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.120322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.120322 (E_RNA) where: Base-Base interactions energy: -21.579 where: short stacking energy: -19.360 Base-Backbone interact. energy: -0.333 local terms energy: -66.208391 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -88.472833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.472833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.472833 (E_RNA) where: Base-Base interactions energy: -30.001 where: short stacking energy: -27.929 Base-Backbone interact. energy: -0.060 local terms energy: -58.411631 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -101.847269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.847269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.847269 (E_RNA) where: Base-Base interactions energy: -40.776 where: short stacking energy: -40.776 Base-Backbone interact. energy: -0.005 local terms energy: -61.066680 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -81.049762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.049762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.049762 (E_RNA) where: Base-Base interactions energy: -27.877 where: short stacking energy: -14.536 Base-Backbone interact. energy: -0.123 local terms energy: -53.049576 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: 5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -267.722059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.722059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.722059 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.110 local terms energy: -90.781382 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -27.618 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: 452 Temperature: 0.950000 Total energy: -247.130152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.130152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.130152 (E_RNA) where: Base-Base interactions energy: -164.915 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.038 local terms energy: -82.176774 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -250.638649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.638649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.638649 (E_RNA) where: Base-Base interactions energy: -163.400 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.142 local terms energy: -87.096298 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -23.992 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: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -248.979820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.979820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.979820 (E_RNA) where: Base-Base interactions energy: -152.592 where: short stacking energy: -70.774 Base-Backbone interact. energy: -0.000 local terms energy: -96.387435 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -160.759997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.759997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.759997 (E_RNA) where: Base-Base interactions energy: -95.980 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.190 local terms energy: -64.590683 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -132.855712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.855712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.855712 (E_RNA) where: Base-Base interactions energy: -59.333 where: short stacking energy: -50.078 Base-Backbone interact. energy: -0.530 local terms energy: -72.992730 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -99.256783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.256783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.256783 (E_RNA) where: Base-Base interactions energy: -45.179 where: short stacking energy: -23.092 Base-Backbone interact. energy: 0.609 local terms energy: -54.685885 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 2.351 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: 452 Temperature: 1.250000 Total energy: -90.534892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.534892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.534892 (E_RNA) where: Base-Base interactions energy: -37.709 where: short stacking energy: -29.929 Base-Backbone interact. energy: -0.138 local terms energy: -52.687892 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -92.790141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.790141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.790141 (E_RNA) where: Base-Base interactions energy: -35.358 where: short stacking energy: -15.915 Base-Backbone interact. energy: 0.009 local terms energy: -57.441084 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: 2.384 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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -92.450665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.450665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.450665 (E_RNA) where: Base-Base interactions energy: -34.976 where: short stacking energy: -16.770 Base-Backbone interact. energy: 0.924 local terms energy: -58.398248 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: 2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -268.845280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.845280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.845280 (E_RNA) where: Base-Base interactions energy: -172.478 where: short stacking energy: -79.888 Base-Backbone interact. energy: -0.007 local terms energy: -96.359450 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -267.364961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.364961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.364961 (E_RNA) where: Base-Base interactions energy: -174.712 where: short stacking energy: -81.441 Base-Backbone interact. energy: -0.007 local terms energy: -92.645387 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.298 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -250.836338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.836338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.836338 (E_RNA) where: Base-Base interactions energy: -155.967 where: short stacking energy: -72.913 Base-Backbone interact. energy: -0.066 local terms energy: -94.803001 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -240.315259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.315259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.315259 (E_RNA) where: Base-Base interactions energy: -152.049 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.047 local terms energy: -88.219203 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -18.135 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -163.619769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.619769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.619769 (E_RNA) where: Base-Base interactions energy: -92.900 where: short stacking energy: -43.398 Base-Backbone interact. energy: -0.288 local terms energy: -70.431758 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -7.877 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -106.316721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.316721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.316721 (E_RNA) where: Base-Base interactions energy: -38.922 where: short stacking energy: -34.142 Base-Backbone interact. energy: 1.676 local terms energy: -69.071099 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -109.693518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.693518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.693518 (E_RNA) where: Base-Base interactions energy: -47.212 where: short stacking energy: -34.350 Base-Backbone interact. energy: -0.872 local terms energy: -61.609696 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -103.084539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.084539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.084539 (E_RNA) where: Base-Base interactions energy: -40.842 where: short stacking energy: -40.842 Base-Backbone interact. energy: -1.052 local terms energy: -61.190683 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -91.084491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.084491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.084491 (E_RNA) where: Base-Base interactions energy: -28.441 where: short stacking energy: -25.868 Base-Backbone interact. energy: -0.456 local terms energy: -62.187961 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -5.508 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -86.893022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.893022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.893022 (E_RNA) where: Base-Base interactions energy: -19.762 where: short stacking energy: -19.762 Base-Backbone interact. energy: -0.047 local terms energy: -67.083653 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -260.931496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.931496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.931496 (E_RNA) where: Base-Base interactions energy: -165.723 where: short stacking energy: -71.420 Base-Backbone interact. energy: 0.006 local terms energy: -95.213834 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -25.943 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -256.066902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.066902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.066902 (E_RNA) where: Base-Base interactions energy: -162.867 where: short stacking energy: -73.495 Base-Backbone interact. energy: -0.002 local terms energy: -93.197214 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -23.137 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -251.544617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.544617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.544617 (E_RNA) where: Base-Base interactions energy: -166.012 where: short stacking energy: -73.774 Base-Backbone interact. energy: -0.105 local terms energy: -85.427448 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -24.366 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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -237.922735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.922735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.922735 (E_RNA) where: Base-Base interactions energy: -152.293 where: short stacking energy: -77.673 Base-Backbone interact. energy: -0.776 local terms energy: -84.853234 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -19.724 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -170.577329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.577329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.577329 (E_RNA) where: Base-Base interactions energy: -102.333 where: short stacking energy: -48.843 Base-Backbone interact. energy: -0.182 local terms energy: -68.062457 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -9.822 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -15.643 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -103.602549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602549 (E_RNA) where: Base-Base interactions energy: -44.710 where: short stacking energy: -38.155 Base-Backbone interact. energy: 0.626 local terms energy: -59.518131 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -107.736225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.736225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.736225 (E_RNA) where: Base-Base interactions energy: -38.249 where: short stacking energy: -38.249 Base-Backbone interact. energy: -0.075 local terms energy: -69.412487 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -11.092 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: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -93.002342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.002342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.002342 (E_RNA) where: Base-Base interactions energy: -25.148 where: short stacking energy: -23.507 Base-Backbone interact. energy: -0.232 local terms energy: -67.622365 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -90.338456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.338456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.338456 (E_RNA) where: Base-Base interactions energy: -36.219 where: short stacking energy: -35.034 Base-Backbone interact. energy: -0.264 local terms energy: -53.854688 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -80.300316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.300316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.300316 (E_RNA) where: Base-Base interactions energy: -22.020 where: short stacking energy: -21.408 Base-Backbone interact. energy: -0.064 local terms energy: -58.216638 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -261.333373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.333373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.333373 (E_RNA) where: Base-Base interactions energy: -167.302 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.003 local terms energy: -94.028875 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -26.445 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: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -249.401183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.401183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.401183 (E_RNA) where: Base-Base interactions energy: -160.864 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.004 local terms energy: -88.533150 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -17.941 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -256.350104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.350104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.350104 (E_RNA) where: Base-Base interactions energy: -170.982 where: short stacking energy: -75.365 Base-Backbone interact. energy: -0.046 local terms energy: -85.322615 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -244.254995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.254995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.254995 (E_RNA) where: Base-Base interactions energy: -156.788 where: short stacking energy: -72.943 Base-Backbone interact. energy: 0.316 local terms energy: -87.782928 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -215.701397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.701397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.701397 (E_RNA) where: Base-Base interactions energy: -138.825 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.248 local terms energy: -76.628232 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -106.130394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.130394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.130394 (E_RNA) where: Base-Base interactions energy: -41.595 where: short stacking energy: -37.635 Base-Backbone interact. energy: -0.009 local terms energy: -64.526333 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -107.212354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.212354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.212354 (E_RNA) where: Base-Base interactions energy: -44.264 where: short stacking energy: -31.988 Base-Backbone interact. energy: -0.346 local terms energy: -62.603267 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -7.293 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: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -101.344598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.344598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.344598 (E_RNA) where: Base-Base interactions energy: -39.598 where: short stacking energy: -39.013 Base-Backbone interact. energy: -0.204 local terms energy: -61.542653 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -82.580092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.580092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.580092 (E_RNA) where: Base-Base interactions energy: -26.064 where: short stacking energy: -24.618 Base-Backbone interact. energy: -0.002 local terms energy: -56.514033 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -6.914 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -80.158926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.158926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.158926 (E_RNA) where: Base-Base interactions energy: -34.144 where: short stacking energy: -19.870 Base-Backbone interact. energy: -0.239 local terms energy: -45.775736 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: 3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -254.054543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.054543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.054543 (E_RNA) where: Base-Base interactions energy: -159.943 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.012 local terms energy: -94.099429 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -259.569607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.569607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.569607 (E_RNA) where: Base-Base interactions energy: -167.475 where: short stacking energy: -78.470 Base-Backbone interact. energy: -0.060 local terms energy: -92.034187 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -253.693065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.693065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.693065 (E_RNA) where: Base-Base interactions energy: -167.831 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.024 local terms energy: -85.837551 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -238.342029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.342029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.342029 (E_RNA) where: Base-Base interactions energy: -147.474 where: short stacking energy: -63.825 Base-Backbone interact. energy: -0.010 local terms energy: -90.858315 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -207.899959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.899959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.899959 (E_RNA) where: Base-Base interactions energy: -131.795 where: short stacking energy: -57.093 Base-Backbone interact. energy: 0.316 local terms energy: -76.420738 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -16.261 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: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -99.853651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.853651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.853651 (E_RNA) where: Base-Base interactions energy: -32.574 where: short stacking energy: -26.741 Base-Backbone interact. energy: -0.472 local terms energy: -66.808627 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -100.392457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.392457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.392457 (E_RNA) where: Base-Base interactions energy: -36.817 where: short stacking energy: -27.308 Base-Backbone interact. energy: -0.003 local terms energy: -63.572042 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -91.925817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.925817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.925817 (E_RNA) where: Base-Base interactions energy: -34.503 where: short stacking energy: -30.645 Base-Backbone interact. energy: -0.421 local terms energy: -57.002473 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -0.053 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -95.990110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.990110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.990110 (E_RNA) where: Base-Base interactions energy: -41.467 where: short stacking energy: -29.684 Base-Backbone interact. energy: -1.119 local terms energy: -53.403491 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -90.952823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.952823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.952823 (E_RNA) where: Base-Base interactions energy: -37.914 where: short stacking energy: -37.914 Base-Backbone interact. energy: -0.096 local terms energy: -52.942986 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -4.218 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: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -260.289508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.289508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.289508 (E_RNA) where: Base-Base interactions energy: -167.110 where: short stacking energy: -79.337 Base-Backbone interact. energy: -0.001 local terms energy: -93.178329 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -259.443864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.443864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.443864 (E_RNA) where: Base-Base interactions energy: -166.357 where: short stacking energy: -78.279 Base-Backbone interact. energy: -0.006 local terms energy: -93.079993 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -25.191 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: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -240.482301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.482301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.482301 (E_RNA) where: Base-Base interactions energy: -151.507 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.022 local terms energy: -88.953868 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -240.969173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.969173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.969173 (E_RNA) where: Base-Base interactions energy: -149.024 where: short stacking energy: -71.096 Base-Backbone interact. energy: -0.032 local terms energy: -91.913378 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -15.752 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: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -204.812358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.812358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.812358 (E_RNA) where: Base-Base interactions energy: -121.647 where: short stacking energy: -46.453 Base-Backbone interact. energy: -0.042 local terms energy: -83.122882 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -14.946 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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -102.732840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.732840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.732840 (E_RNA) where: Base-Base interactions energy: -39.699 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.256 local terms energy: -62.777665 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -94.007792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.007792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.007792 (E_RNA) where: Base-Base interactions energy: -27.413 where: short stacking energy: -27.413 Base-Backbone interact. energy: -0.144 local terms energy: -66.450319 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -5.647 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: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -103.145396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.145396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.145396 (E_RNA) where: Base-Base interactions energy: -41.605 where: short stacking energy: -40.185 Base-Backbone interact. energy: -0.250 local terms energy: -61.290414 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -89.395986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.395986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.395986 (E_RNA) where: Base-Base interactions energy: -26.172 where: short stacking energy: -26.172 Base-Backbone interact. energy: -0.659 local terms energy: -62.564382 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -79.313632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.313632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.313632 (E_RNA) where: Base-Base interactions energy: -32.674 where: short stacking energy: -19.249 Base-Backbone interact. energy: -0.429 local terms energy: -46.211153 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: 3.531 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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -256.147921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.147921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.147921 (E_RNA) where: Base-Base interactions energy: -164.965 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.158 local terms energy: -91.025655 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -253.630803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.630803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.630803 (E_RNA) where: Base-Base interactions energy: -165.020 where: short stacking energy: -75.546 Base-Backbone interact. energy: -0.248 local terms energy: -88.362616 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -237.490837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.490837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.490837 (E_RNA) where: Base-Base interactions energy: -152.090 where: short stacking energy: -72.239 Base-Backbone interact. energy: -0.015 local terms energy: -85.385231 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -234.818322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.818322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.818322 (E_RNA) where: Base-Base interactions energy: -145.491 where: short stacking energy: -64.108 Base-Backbone interact. energy: -0.002 local terms energy: -89.325621 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -193.745007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.745007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.745007 (E_RNA) where: Base-Base interactions energy: -121.453 where: short stacking energy: -53.732 Base-Backbone interact. energy: -0.692 local terms energy: -71.600674 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -111.295035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.295035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.295035 (E_RNA) where: Base-Base interactions energy: -48.219 where: short stacking energy: -31.770 Base-Backbone interact. energy: -0.893 local terms energy: -62.183191 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -115.046902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.046902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.046902 (E_RNA) where: Base-Base interactions energy: -53.666 where: short stacking energy: -45.693 Base-Backbone interact. energy: -0.249 local terms energy: -61.131786 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -94.305334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.305334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.305334 (E_RNA) where: Base-Base interactions energy: -43.900 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.112 local terms energy: -50.293368 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -1.653 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -90.044855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.044855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.044855 (E_RNA) where: Base-Base interactions energy: -23.506 where: short stacking energy: -23.204 Base-Backbone interact. energy: -0.055 local terms energy: -66.484312 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -3.440 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: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -110.105683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.105683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.105683 (E_RNA) where: Base-Base interactions energy: -50.546 where: short stacking energy: -33.408 Base-Backbone interact. energy: -0.250 local terms energy: -59.309665 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -261.801888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.801888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.801888 (E_RNA) where: Base-Base interactions energy: -175.032 where: short stacking energy: -74.429 Base-Backbone interact. energy: -0.108 local terms energy: -86.661985 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -250.044949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.044949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.044949 (E_RNA) where: Base-Base interactions energy: -162.966 where: short stacking energy: -76.526 Base-Backbone interact. energy: -0.027 local terms energy: -87.052211 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -255.428328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.428328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.428328 (E_RNA) where: Base-Base interactions energy: -161.170 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.134 local terms energy: -94.124320 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -24.019 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -238.911080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.911080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.911080 (E_RNA) where: Base-Base interactions energy: -148.024 where: short stacking energy: -63.513 Base-Backbone interact. energy: -0.001 local terms energy: -90.885984 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -25.447 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -206.789673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.789673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.789673 (E_RNA) where: Base-Base interactions energy: -124.671 where: short stacking energy: -57.902 Base-Backbone interact. energy: 0.056 local terms energy: -82.174450 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -20.719 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -109.832817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.832817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.832817 (E_RNA) where: Base-Base interactions energy: -49.681 where: short stacking energy: -35.264 Base-Backbone interact. energy: -0.366 local terms energy: -59.786268 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -1.503 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -95.746286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.746286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.746286 (E_RNA) where: Base-Base interactions energy: -31.253 where: short stacking energy: -21.767 Base-Backbone interact. energy: -0.193 local terms energy: -64.300309 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -97.511185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.511185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.511185 (E_RNA) where: Base-Base interactions energy: -41.028 where: short stacking energy: -31.933 Base-Backbone interact. energy: 1.277 local terms energy: -57.760124 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -88.603245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.603245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.603245 (E_RNA) where: Base-Base interactions energy: -36.992 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.158 local terms energy: -51.453902 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -9.401 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -3.211 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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -84.851275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.851275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.851275 (E_RNA) where: Base-Base interactions energy: -30.350 where: short stacking energy: -22.567 Base-Backbone interact. energy: -0.344 local terms energy: -54.157399 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: 2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -268.731048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.731048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.731048 (E_RNA) where: Base-Base interactions energy: -179.276 where: short stacking energy: -82.713 Base-Backbone interact. energy: -0.002 local terms energy: -89.452184 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -248.126118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.126118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.126118 (E_RNA) where: Base-Base interactions energy: -152.230 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.149 local terms energy: -95.747236 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -23.027 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -235.105954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.105954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.105954 (E_RNA) where: Base-Base interactions energy: -143.176 where: short stacking energy: -62.516 Base-Backbone interact. energy: -0.001 local terms energy: -91.929117 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -21.506 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -245.599055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.599055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.599055 (E_RNA) where: Base-Base interactions energy: -156.285 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.026 local terms energy: -89.288142 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -216.786487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.786487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.786487 (E_RNA) where: Base-Base interactions energy: -145.134 where: short stacking energy: -65.122 Base-Backbone interact. energy: -0.015 local terms energy: -71.637096 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -18.916 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: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -102.486300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.486300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.486300 (E_RNA) where: Base-Base interactions energy: -43.422 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.193 local terms energy: -58.871453 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -101.011450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.011450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.011450 (E_RNA) where: Base-Base interactions energy: -42.083 where: short stacking energy: -41.199 Base-Backbone interact. energy: -0.066 local terms energy: -58.862765 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -7.262 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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -104.618168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.618168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.618168 (E_RNA) where: Base-Base interactions energy: -44.829 where: short stacking energy: -28.262 Base-Backbone interact. energy: -0.118 local terms energy: -59.670389 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -4.784 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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -93.324454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.324454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.324454 (E_RNA) where: Base-Base interactions energy: -26.976 where: short stacking energy: -26.042 Base-Backbone interact. energy: -0.251 local terms energy: -66.096950 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -3.479 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: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -77.146754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.146754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.146754 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -23.561 Base-Backbone interact. energy: 0.331 local terms energy: -41.453478 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: 7.493 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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -262.968169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.968169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.968169 (E_RNA) where: Base-Base interactions energy: -169.634 where: short stacking energy: -76.399 Base-Backbone interact. energy: -0.004 local terms energy: -93.330159 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -23.029 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: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -251.570495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.570495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.570495 (E_RNA) where: Base-Base interactions energy: -161.176 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.016 local terms energy: -90.378522 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -245.655862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.655862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.655862 (E_RNA) where: Base-Base interactions energy: -155.314 where: short stacking energy: -72.570 Base-Backbone interact. energy: -0.101 local terms energy: -90.241272 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -23.434 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: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -240.898215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.898215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.898215 (E_RNA) where: Base-Base interactions energy: -158.531 where: short stacking energy: -78.023 Base-Backbone interact. energy: -0.003 local terms energy: -82.364651 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -25.236 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -240.480618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.480618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.480618 (E_RNA) where: Base-Base interactions energy: -151.673 where: short stacking energy: -70.815 Base-Backbone interact. energy: -0.001 local terms energy: -88.806296 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -24.190 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: 461 Temperature: 1.150000 Total energy: -108.599553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.599553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.599553 (E_RNA) where: Base-Base interactions energy: -50.043 where: short stacking energy: -26.485 Base-Backbone interact. energy: -0.360 local terms energy: -58.196916 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -129.993883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.993883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.993883 (E_RNA) where: Base-Base interactions energy: -65.819 where: short stacking energy: -34.325 Base-Backbone interact. energy: -0.046 local terms energy: -64.128936 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -92.733283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.733283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.733283 (E_RNA) where: Base-Base interactions energy: -33.579 where: short stacking energy: -28.250 Base-Backbone interact. energy: 1.517 local terms energy: -60.671450 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -4.728 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: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -82.635913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.635913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.635913 (E_RNA) where: Base-Base interactions energy: -26.440 where: short stacking energy: -23.523 Base-Backbone interact. energy: -0.472 local terms energy: -55.723801 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: 1.131 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: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -88.677140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.677140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.677140 (E_RNA) where: Base-Base interactions energy: -29.836 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.421 local terms energy: -58.420452 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -6.704 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: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -252.594304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.594304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.594304 (E_RNA) where: Base-Base interactions energy: -159.770 where: short stacking energy: -71.230 Base-Backbone interact. energy: 0.863 local terms energy: -93.686905 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -251.233527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.233527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.233527 (E_RNA) where: Base-Base interactions energy: -157.645 where: short stacking energy: -69.187 Base-Backbone interact. energy: -0.089 local terms energy: -93.498903 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -231.970921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.970921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.970921 (E_RNA) where: Base-Base interactions energy: -151.288 where: short stacking energy: -68.042 Base-Backbone interact. energy: -0.032 local terms energy: -80.650266 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -234.752562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.752562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.752562 (E_RNA) where: Base-Base interactions energy: -153.695 where: short stacking energy: -74.535 Base-Backbone interact. energy: -0.146 local terms energy: -80.911442 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -231.322732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.322732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.322732 (E_RNA) where: Base-Base interactions energy: -152.306 where: short stacking energy: -70.535 Base-Backbone interact. energy: 0.575 local terms energy: -79.591872 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -106.758938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.758938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.758938 (E_RNA) where: Base-Base interactions energy: -46.928 where: short stacking energy: -37.569 Base-Backbone interact. energy: -0.334 local terms energy: -59.496987 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -8.556 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: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -134.613625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.613625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.613625 (E_RNA) where: Base-Base interactions energy: -73.275 where: short stacking energy: -28.471 Base-Backbone interact. energy: 0.362 local terms energy: -61.701147 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -5.376 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -96.224152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.224152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.224152 (E_RNA) where: Base-Base interactions energy: -34.060 where: short stacking energy: -32.350 Base-Backbone interact. energy: -0.178 local terms energy: -61.986676 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -4.720 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: 462 Temperature: 1.300000 Total energy: -92.835472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.835472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.835472 (E_RNA) where: Base-Base interactions energy: -24.623 where: short stacking energy: -18.376 Base-Backbone interact. energy: -0.110 local terms energy: -68.102093 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -5.211 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -80.765190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.765190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.765190 (E_RNA) where: Base-Base interactions energy: -20.128 where: short stacking energy: -20.128 Base-Backbone interact. energy: -0.143 local terms energy: -60.494708 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -264.595007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.595007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.595007 (E_RNA) where: Base-Base interactions energy: -170.370 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.638 local terms energy: -93.586690 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -247.598300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.598300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.598300 (E_RNA) where: Base-Base interactions energy: -159.835 where: short stacking energy: -73.443 Base-Backbone interact. energy: -0.007 local terms energy: -87.756506 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -237.180846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.180846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.180846 (E_RNA) where: Base-Base interactions energy: -150.464 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.109 local terms energy: -86.608590 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -231.603870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.603870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.603870 (E_RNA) where: Base-Base interactions energy: -147.913 where: short stacking energy: -57.847 Base-Backbone interact. energy: 0.398 local terms energy: -84.089107 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -20.678 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -229.345887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.345887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.345887 (E_RNA) where: Base-Base interactions energy: -152.164 where: short stacking energy: -63.880 Base-Backbone interact. energy: -0.054 local terms energy: -77.127619 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -132.147155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.147155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.147155 (E_RNA) where: Base-Base interactions energy: -73.920 where: short stacking energy: -38.215 Base-Backbone interact. energy: 0.505 local terms energy: -58.731565 where: bonds (distance) C4'-P energy: -8.853 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -101.877177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.877177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.877177 (E_RNA) where: Base-Base interactions energy: -36.567 where: short stacking energy: -32.508 Base-Backbone interact. energy: -0.023 local terms energy: -65.287487 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -10.594 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: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -93.674811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.674811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.674811 (E_RNA) where: Base-Base interactions energy: -42.491 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.243 local terms energy: -50.941005 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -98.630737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.630737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.630737 (E_RNA) where: Base-Base interactions energy: -32.044 where: short stacking energy: -24.661 Base-Backbone interact. energy: -0.409 local terms energy: -66.177166 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -3.598 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: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -83.267480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.267480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.267480 (E_RNA) where: Base-Base interactions energy: -34.913 where: short stacking energy: -16.617 Base-Backbone interact. energy: -0.102 local terms energy: -48.252367 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -4.215 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: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -259.688124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.688124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.688124 (E_RNA) where: Base-Base interactions energy: -163.865 where: short stacking energy: -77.052 Base-Backbone interact. energy: 0.169 local terms energy: -95.991515 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -23.847 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -250.108994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.108994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.108994 (E_RNA) where: Base-Base interactions energy: -164.747 where: short stacking energy: -72.721 Base-Backbone interact. energy: -1.065 local terms energy: -84.296427 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -248.747281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.747281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.747281 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -72.904 Base-Backbone interact. energy: -0.023 local terms energy: -90.612240 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -26.016 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: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -244.864850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864850 (E_RNA) where: Base-Base interactions energy: -167.032 where: short stacking energy: -73.567 Base-Backbone interact. energy: -0.006 local terms energy: -77.826945 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -229.421401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.421401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.421401 (E_RNA) where: Base-Base interactions energy: -154.565 where: short stacking energy: -62.777 Base-Backbone interact. energy: 2.061 local terms energy: -76.917674 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -143.545070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.545070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.545070 (E_RNA) where: Base-Base interactions energy: -71.977 where: short stacking energy: -36.657 Base-Backbone interact. energy: 0.559 local terms energy: -72.127132 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -10.665 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -101.882215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.882215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.882215 (E_RNA) where: Base-Base interactions energy: -46.897 where: short stacking energy: -35.794 Base-Backbone interact. energy: -0.261 local terms energy: -54.724016 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -6.183 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: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -102.775848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.775848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.775848 (E_RNA) where: Base-Base interactions energy: -46.313 where: short stacking energy: -42.375 Base-Backbone interact. energy: -0.098 local terms energy: -56.364751 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: 2.182 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: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -88.198411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.198411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.198411 (E_RNA) where: Base-Base interactions energy: -38.649 where: short stacking energy: -34.965 Base-Backbone interact. energy: -0.050 local terms energy: -49.499257 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -84.032353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.032353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.032353 (E_RNA) where: Base-Base interactions energy: -35.976 where: short stacking energy: -28.505 Base-Backbone interact. energy: -0.131 local terms energy: -47.925065 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -9.243 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -253.181779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.181779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.181779 (E_RNA) where: Base-Base interactions energy: -162.735 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.038 local terms energy: -90.408367 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -254.957510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.957510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.957510 (E_RNA) where: Base-Base interactions energy: -165.167 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.215 local terms energy: -89.575865 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -243.795541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.795541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.795541 (E_RNA) where: Base-Base interactions energy: -159.495 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.013 local terms energy: -84.288117 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -18.077 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -237.077492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.077492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.077492 (E_RNA) where: Base-Base interactions energy: -154.956 where: short stacking energy: -65.110 Base-Backbone interact. energy: -0.014 local terms energy: -82.106608 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -225.781474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.781474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.781474 (E_RNA) where: Base-Base interactions energy: -145.575 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.111 local terms energy: -80.095387 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -108.986578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.986578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.986578 (E_RNA) where: Base-Base interactions energy: -40.550 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.115 local terms energy: -68.321589 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -6.659 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: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -136.560896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.560896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.560896 (E_RNA) where: Base-Base interactions energy: -73.673 where: short stacking energy: -37.329 Base-Backbone interact. energy: -0.258 local terms energy: -62.629563 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -92.606684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.606684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.606684 (E_RNA) where: Base-Base interactions energy: -34.229 where: short stacking energy: -28.293 Base-Backbone interact. energy: 3.907 local terms energy: -62.284864 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -2.873 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -83.659859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.659859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.659859 (E_RNA) where: Base-Base interactions energy: -33.285 where: short stacking energy: -16.187 Base-Backbone interact. energy: -0.195 local terms energy: -50.179963 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -5.200 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -84.007741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.007741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.007741 (E_RNA) where: Base-Base interactions energy: -31.502 where: short stacking energy: -28.351 Base-Backbone interact. energy: -0.227 local terms energy: -52.278986 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -7.574 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -6.354 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) out arg RESULTS//1/test-71867cc5_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -257.329174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.329174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.329174 (E_RNA) where: Base-Base interactions energy: -169.199 where: short stacking energy: -82.186 Base-Backbone interact. energy: -0.241 local terms energy: -87.889181 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -25.063 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: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -252.368567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.368567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.368567 (E_RNA) where: Base-Base interactions energy: -161.786 where: short stacking energy: -75.815 Base-Backbone interact. energy: -0.002 local terms energy: -90.580586 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -238.939159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.939159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.939159 (E_RNA) where: Base-Base interactions energy: -153.271 where: short stacking energy: -68.663 Base-Backbone interact. energy: -0.006 local terms energy: -85.662633 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -235.015975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.015975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.015975 (E_RNA) where: Base-Base interactions energy: -149.157 where: short stacking energy: -74.832 Base-Backbone interact. energy: -0.031 local terms energy: -85.827840 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -232.001503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.001503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.001503 (E_RNA) where: Base-Base interactions energy: -146.608 where: short stacking energy: -64.174 Base-Backbone interact. energy: -0.576 local terms energy: -84.817681 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -17.183 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -92.441333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.441333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.441333 (E_RNA) where: Base-Base interactions energy: -31.180 where: short stacking energy: -28.608 Base-Backbone interact. energy: -0.095 local terms energy: -61.165705 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -100.108165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.108165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.108165 (E_RNA) where: Base-Base interactions energy: -44.402 where: short stacking energy: -32.229 Base-Backbone interact. energy: -0.207 local terms energy: -55.499534 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -3.383 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: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -100.680170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.680170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.680170 (E_RNA) where: Base-Base interactions energy: -37.560 where: short stacking energy: -35.571 Base-Backbone interact. energy: -0.133 local terms energy: -62.987207 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -9.822 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: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -91.394851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.394851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.394851 (E_RNA) where: Base-Base interactions energy: -31.917 where: short stacking energy: -26.765 Base-Backbone interact. energy: -0.556 local terms energy: -58.921520 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -80.804819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.804819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.804819 (E_RNA) where: Base-Base interactions energy: -32.322 where: short stacking energy: -27.660 Base-Backbone interact. energy: -0.465 local terms energy: -48.018247 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: 1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -257.527424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.527424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.527424 (E_RNA) where: Base-Base interactions energy: -165.258 where: short stacking energy: -74.031 Base-Backbone interact. energy: -0.128 local terms energy: -92.141986 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -255.848393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.848393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.848393 (E_RNA) where: Base-Base interactions energy: -166.472 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.415 local terms energy: -88.961093 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -24.669 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -229.813007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.813007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.813007 (E_RNA) where: Base-Base interactions energy: -145.682 where: short stacking energy: -64.185 Base-Backbone interact. energy: -0.104 local terms energy: -84.027696 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -235.263162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.263162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.263162 (E_RNA) where: Base-Base interactions energy: -154.480 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.030 local terms energy: -80.753044 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -230.601276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.601276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.601276 (E_RNA) where: Base-Base interactions energy: -148.952 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.087 local terms energy: -81.562256 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -20.982 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: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -112.401452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.401452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.401452 (E_RNA) where: Base-Base interactions energy: -51.239 where: short stacking energy: -31.403 Base-Backbone interact. energy: -3.154 local terms energy: -58.008388 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -111.216576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.216576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.216576 (E_RNA) where: Base-Base interactions energy: -46.543 where: short stacking energy: -36.124 Base-Backbone interact. energy: -0.275 local terms energy: -64.399041 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -94.540496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.540496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.540496 (E_RNA) where: Base-Base interactions energy: -37.268 where: short stacking energy: -27.028 Base-Backbone interact. energy: -0.096 local terms energy: -57.176220 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -7.425 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: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -118.961719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.961719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.961719 (E_RNA) where: Base-Base interactions energy: -53.193 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.450 local terms energy: -65.318953 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -92.197680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.197680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.197680 (E_RNA) where: Base-Base interactions energy: -34.915 where: short stacking energy: -35.283 Base-Backbone interact. energy: -0.261 local terms energy: -57.021483 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -6.817 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -244.950667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.950667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.950667 (E_RNA) where: Base-Base interactions energy: -159.951 where: short stacking energy: -67.405 Base-Backbone interact. energy: -0.019 local terms energy: -84.980579 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -252.694678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.694678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.694678 (E_RNA) where: Base-Base interactions energy: -162.550 where: short stacking energy: -78.866 Base-Backbone interact. energy: -0.005 local terms energy: -90.139954 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -250.156772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.156772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.156772 (E_RNA) where: Base-Base interactions energy: -167.625 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.122 local terms energy: -82.409756 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -24.580 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -248.540786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.540786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.540786 (E_RNA) where: Base-Base interactions energy: -163.255 where: short stacking energy: -69.020 Base-Backbone interact. energy: -0.399 local terms energy: -84.886954 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -22.691 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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -223.544800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.544800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.544800 (E_RNA) where: Base-Base interactions energy: -137.785 where: short stacking energy: -66.183 Base-Backbone interact. energy: -0.014 local terms energy: -85.746679 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -105.024334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.024334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.024334 (E_RNA) where: Base-Base interactions energy: -42.225 where: short stacking energy: -37.343 Base-Backbone interact. energy: -0.090 local terms energy: -62.709253 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -102.832719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.832719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.832719 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -37.739 Base-Backbone interact. energy: 0.796 local terms energy: -65.055583 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -9.350 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -99.621167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.621167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.621167 (E_RNA) where: Base-Base interactions energy: -47.832 where: short stacking energy: -39.342 Base-Backbone interact. energy: 0.820 local terms energy: -52.608780 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -92.782375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.782375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.782375 (E_RNA) where: Base-Base interactions energy: -36.535 where: short stacking energy: -26.356 Base-Backbone interact. energy: -0.257 local terms energy: -55.990998 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -10.138 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -86.849590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.849590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.849590 (E_RNA) where: Base-Base interactions energy: -31.827 where: short stacking energy: -27.613 Base-Backbone interact. energy: -0.303 local terms energy: -54.719368 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -1.695 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -256.157266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.157266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.157266 (E_RNA) where: Base-Base interactions energy: -168.850 where: short stacking energy: -74.307 Base-Backbone interact. energy: -0.102 local terms energy: -87.205452 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -251.638700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.638700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.638700 (E_RNA) where: Base-Base interactions energy: -167.171 where: short stacking energy: -74.947 Base-Backbone interact. energy: -0.085 local terms energy: -84.383237 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -240.520362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.520362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.520362 (E_RNA) where: Base-Base interactions energy: -154.458 where: short stacking energy: -67.299 Base-Backbone interact. energy: -0.100 local terms energy: -85.961871 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -239.543764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.543764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.543764 (E_RNA) where: Base-Base interactions energy: -161.133 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.014 local terms energy: -78.395937 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -10.664 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -224.335238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.335238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.335238 (E_RNA) where: Base-Base interactions energy: -140.224 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.018 local terms energy: -84.092979 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -108.004782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.004782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.004782 (E_RNA) where: Base-Base interactions energy: -35.519 where: short stacking energy: -34.887 Base-Backbone interact. energy: -0.021 local terms energy: -72.464221 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -10.449 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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -105.867007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.867007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.867007 (E_RNA) where: Base-Base interactions energy: -48.455 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.118 local terms energy: -57.294197 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -92.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.633948 (E_RNA) where: Base-Base interactions energy: -34.519 where: short stacking energy: -34.519 Base-Backbone interact. energy: -0.091 local terms energy: -58.024078 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -8.457 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: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -83.813002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.813002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.813002 (E_RNA) where: Base-Base interactions energy: -25.647 where: short stacking energy: -18.780 Base-Backbone interact. energy: -0.322 local terms energy: -57.844533 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -79.700589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.700589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.700589 (E_RNA) where: Base-Base interactions energy: -21.438 where: short stacking energy: -20.443 Base-Backbone interact. energy: -0.808 local terms energy: -57.454330 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE