SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa: 1 curr_seq: _GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa: 1 curr_seq: _GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa: 1 curr_seq: _GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa: 1 curr_seq: _GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa: 1 curr_seq: _GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa: 1 curr_seq: _GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa: 1 curr_seq: _GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-d529c0fd/inputs/seq.fa: 1 curr_seq: _GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGUAGCCUCCACCCGAGUUGCAAGAGGGGAACACGCAGUCUCGuagaucugaggcacggc 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -244.235171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235171 (E_RNA) where: Base-Base interactions energy: -6.499 where: short stacking energy: -6.499 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: -244.235171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235171 (E_RNA) where: Base-Base interactions energy: -6.499 where: short stacking energy: -6.499 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: -244.235171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235171 (E_RNA) where: Base-Base interactions energy: -6.499 where: short stacking energy: -6.499 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: -244.235171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235171 (E_RNA) where: Base-Base interactions energy: -6.499 where: short stacking energy: -6.499 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: -244.235171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235171 (E_RNA) where: Base-Base interactions energy: -6.499 where: short stacking energy: -6.499 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: -244.235171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235171 (E_RNA) where: Base-Base interactions energy: -6.499 where: short stacking energy: -6.499 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: -244.235171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235171 (E_RNA) where: Base-Base interactions energy: -6.499 where: short stacking energy: -6.499 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 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: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -244.235171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235171 (E_RNA) where: Base-Base interactions energy: -6.499 where: short stacking energy: -6.499 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 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: 2 Temperature: 0.900000 Total energy: -309.436121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.436121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.436121 (E_RNA) where: Base-Base interactions energy: -132.952 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.016 local terms energy: -176.468277 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -26.847 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: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -265.936567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.936567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.936567 (E_RNA) where: Base-Base interactions energy: -109.750 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.046 local terms energy: -156.141034 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -254.073321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.073321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.073321 (E_RNA) where: Base-Base interactions energy: -47.700 where: short stacking energy: -47.700 Base-Backbone interact. energy: -0.000 local terms energy: -206.373261 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -251.044877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.044877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.044877 (E_RNA) where: Base-Base interactions energy: -93.867 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.004 local terms energy: -157.174088 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -243.483706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.483706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.483706 (E_RNA) where: Base-Base interactions energy: -6.499 where: short stacking energy: -6.499 Base-Backbone interact. energy: -0.000 local terms energy: -236.984376 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -243.483706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.483706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.483706 (E_RNA) where: Base-Base interactions energy: -6.499 where: short stacking energy: -6.499 Base-Backbone interact. energy: -0.000 local terms energy: -236.984376 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -27.012 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -243.618312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.618312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.618312 (E_RNA) where: Base-Base interactions energy: -6.597 where: short stacking energy: -6.597 Base-Backbone interact. energy: -0.000 local terms energy: -237.021618 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -243.495128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.495128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.495128 (E_RNA) where: Base-Base interactions energy: -6.597 where: short stacking energy: -6.597 Base-Backbone interact. energy: -0.000 local terms energy: -236.898461 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -298.595157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.595157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.595157 (E_RNA) where: Base-Base interactions energy: -131.391 where: short stacking energy: -131.391 Base-Backbone interact. energy: 0.272 local terms energy: -167.476539 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -28.970 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: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -276.983561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.983561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.983561 (E_RNA) where: Base-Base interactions energy: -118.788 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.062 local terms energy: -158.134059 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -261.361004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.361004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.361004 (E_RNA) where: Base-Base interactions energy: -106.082 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.904 local terms energy: -154.374504 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -20.243 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: 4 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -246.870116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.870116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.870116 (E_RNA) where: Base-Base interactions energy: -98.221 where: short stacking energy: -98.221 Base-Backbone interact. energy: 0.013 local terms energy: -148.662383 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.326 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -226.595534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.595534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.595534 (E_RNA) where: Base-Base interactions energy: -98.199 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.876 local terms energy: -127.520698 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -12.465 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: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -209.622320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.622320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.622320 (E_RNA) where: Base-Base interactions energy: -67.227 where: short stacking energy: -63.726 Base-Backbone interact. energy: -0.028 local terms energy: -142.367290 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -22.661 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -185.480307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.480307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.480307 (E_RNA) where: Base-Base interactions energy: -69.483 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.032 local terms energy: -115.965290 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -175.406835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.406835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.406835 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -54.179 Base-Backbone interact. energy: -0.279 local terms energy: -118.207056 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -318.311707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.311707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.311707 (E_RNA) where: Base-Base interactions energy: -129.843 where: short stacking energy: -129.730 Base-Backbone interact. energy: -0.157 local terms energy: -188.311562 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -297.138942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.138942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.138942 (E_RNA) where: Base-Base interactions energy: -118.207 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.199 local terms energy: -178.732696 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -273.453142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.453142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.453142 (E_RNA) where: Base-Base interactions energy: -115.602 where: short stacking energy: -115.602 Base-Backbone interact. energy: 2.628 local terms energy: -160.479645 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -28.562 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: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -291.249703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.249703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.249703 (E_RNA) where: Base-Base interactions energy: -120.065 where: short stacking energy: -120.065 Base-Backbone interact. energy: -0.133 local terms energy: -171.051013 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -31.660 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: 5 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -219.095667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.095667 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.795 local terms energy: -137.165448 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -6.951 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -217.777352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.777352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.777352 (E_RNA) where: Base-Base interactions energy: -89.698 where: short stacking energy: -82.555 Base-Backbone interact. energy: -0.781 local terms energy: -127.297945 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -3.829 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -198.513789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.513789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.513789 (E_RNA) where: Base-Base interactions energy: -59.207 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.473 local terms energy: -138.834222 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -165.589967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.589967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.589967 (E_RNA) where: Base-Base interactions energy: -59.416 where: short stacking energy: -58.001 Base-Backbone interact. energy: -0.440 local terms energy: -105.733853 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: 5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -328.029674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.029674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.029674 (E_RNA) where: Base-Base interactions energy: -152.848 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.120 local terms energy: -175.061863 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -35.690 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: 5 Temperature: 0.964286 Total energy: -280.321862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.321862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.321862 (E_RNA) where: Base-Base interactions energy: -113.363 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.729 local terms energy: -166.230001 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -25.004 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: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -257.850188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.850188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.850188 (E_RNA) where: Base-Base interactions energy: -96.368 where: short stacking energy: -96.368 Base-Backbone interact. energy: -0.060 local terms energy: -161.421934 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -25.443 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: 2 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -293.951834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.951834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.951834 (E_RNA) where: Base-Base interactions energy: -118.694 where: short stacking energy: -118.694 Base-Backbone interact. energy: -0.004 local terms energy: -175.254288 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -232.108660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.108660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.108660 (E_RNA) where: Base-Base interactions energy: -92.619 where: short stacking energy: -80.845 Base-Backbone interact. energy: -0.238 local terms energy: -139.251381 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -204.355075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.355075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.355075 (E_RNA) where: Base-Base interactions energy: -73.131 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.836 local terms energy: -130.387897 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -6.284 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: 6 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -211.716040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.716040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.716040 (E_RNA) where: Base-Base interactions energy: -82.196 where: short stacking energy: -76.767 Base-Backbone interact. energy: 1.954 local terms energy: -131.473632 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -16.178 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: 7 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -172.259396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.259396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.259396 (E_RNA) where: Base-Base interactions energy: -59.349 where: short stacking energy: -57.013 Base-Backbone interact. energy: 1.309 local terms energy: -114.219687 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -18.825 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -338.524457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.524457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.524457 (E_RNA) where: Base-Base interactions energy: -151.294 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.354 local terms energy: -186.877251 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -313.513927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.513927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.513927 (E_RNA) where: Base-Base interactions energy: -143.916 where: short stacking energy: -140.888 Base-Backbone interact. energy: -0.164 local terms energy: -169.434576 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -288.104818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.104818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.104818 (E_RNA) where: Base-Base interactions energy: -137.595 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.405 local terms energy: -150.105211 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -27.595 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -263.315816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.315816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.315816 (E_RNA) where: Base-Base interactions energy: -109.744 where: short stacking energy: -103.854 Base-Backbone interact. energy: -0.512 local terms energy: -153.059259 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -20.169 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -257.467971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.467971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.467971 (E_RNA) where: Base-Base interactions energy: -115.045 where: short stacking energy: -93.993 Base-Backbone interact. energy: 0.735 local terms energy: -143.157090 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -9.499 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -206.722124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.722124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.722124 (E_RNA) where: Base-Base interactions energy: -90.739 where: short stacking energy: -59.436 Base-Backbone interact. energy: 2.187 local terms energy: -118.170620 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: 5.405 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: 7 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -190.457101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.457101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.457101 (E_RNA) where: Base-Base interactions energy: -73.424 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.720 local terms energy: -116.313758 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -155.986545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.986545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.986545 (E_RNA) where: Base-Base interactions energy: -56.099 where: short stacking energy: -37.665 Base-Backbone interact. energy: -0.172 local terms energy: -99.715480 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: 3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -325.960526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.960526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.960526 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -136.972 Base-Backbone interact. energy: 0.067 local terms energy: -183.722156 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -28.117 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: 7 Temperature: 0.964286 Total energy: -296.975688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.975688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.975688 (E_RNA) where: Base-Base interactions energy: -134.943 where: short stacking energy: -131.290 Base-Backbone interact. energy: -0.559 local terms energy: -161.473593 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -262.738076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.738076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.738076 (E_RNA) where: Base-Base interactions energy: -108.507 where: short stacking energy: -102.945 Base-Backbone interact. energy: -0.316 local terms energy: -153.914885 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -241.516037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.516037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.516037 (E_RNA) where: Base-Base interactions energy: -84.718 where: short stacking energy: -73.612 Base-Backbone interact. energy: -1.655 local terms energy: -155.142333 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -9.502 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: 4 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -238.085756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.085756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.085756 (E_RNA) where: Base-Base interactions energy: -111.429 where: short stacking energy: -83.972 Base-Backbone interact. energy: -0.008 local terms energy: -126.648755 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -18.708 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: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -220.206586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.206586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.206586 (E_RNA) where: Base-Base interactions energy: -95.632 where: short stacking energy: -66.648 Base-Backbone interact. energy: -0.503 local terms energy: -124.071051 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -5.070 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: 7 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -151.009067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.009067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.009067 (E_RNA) where: Base-Base interactions energy: -42.107 where: short stacking energy: -42.092 Base-Backbone interact. energy: 0.119 local terms energy: -109.021006 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: 6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -160.842168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.842168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.842168 (E_RNA) where: Base-Base interactions energy: -62.301 where: short stacking energy: -41.074 Base-Backbone interact. energy: -1.417 local terms energy: -97.124543 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: 12.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -349.131440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.131440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.131440 (E_RNA) where: Base-Base interactions energy: -159.153 where: short stacking energy: -156.127 Base-Backbone interact. energy: 0.581 local terms energy: -190.560077 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -38.119 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -300.245731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.245731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.245731 (E_RNA) where: Base-Base interactions energy: -133.726 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.283 local terms energy: -166.236630 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -279.362915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.362915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.362915 (E_RNA) where: Base-Base interactions energy: -115.406 where: short stacking energy: -107.859 Base-Backbone interact. energy: -0.157 local terms energy: -163.800067 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -270.344272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.344272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.344272 (E_RNA) where: Base-Base interactions energy: -122.828 where: short stacking energy: -97.151 Base-Backbone interact. energy: 1.169 local terms energy: -148.685873 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -214.719972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.719972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.719972 (E_RNA) where: Base-Base interactions energy: -100.111 where: short stacking energy: -70.851 Base-Backbone interact. energy: 2.876 local terms energy: -117.484980 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: 3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -194.463445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.463445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.463445 (E_RNA) where: Base-Base interactions energy: -78.123 where: short stacking energy: -49.449 Base-Backbone interact. energy: 0.688 local terms energy: -117.027967 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -25.252 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: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -173.702583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.702583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.702583 (E_RNA) where: Base-Base interactions energy: -65.898 where: short stacking energy: -56.825 Base-Backbone interact. energy: 0.433 local terms energy: -108.237040 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -2.156 tors. eta vs tors. theta energy: 4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -159.790680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.790680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.790680 (E_RNA) where: Base-Base interactions energy: -39.544 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.295 local terms energy: -119.951601 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: 6.067 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -327.921940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.921940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.921940 (E_RNA) where: Base-Base interactions energy: -154.088 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.238 local terms energy: -173.596040 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -334.226058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.226058 (E_RNA) where: Base-Base interactions energy: -142.948 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.116 local terms energy: -191.161901 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -257.871790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.871790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.871790 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.143 local terms energy: -154.693083 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -276.651786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.651786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.651786 (E_RNA) where: Base-Base interactions energy: -125.315 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.491 local terms energy: -150.846446 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -208.396888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.396888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.396888 (E_RNA) where: Base-Base interactions energy: -85.776 where: short stacking energy: -74.834 Base-Backbone interact. energy: 0.051 local terms energy: -122.671146 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -195.655317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.655317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.655317 (E_RNA) where: Base-Base interactions energy: -78.128 where: short stacking energy: -71.930 Base-Backbone interact. energy: 0.039 local terms energy: -117.566706 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: 5.121 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: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -186.550238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.550238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.550238 (E_RNA) where: Base-Base interactions energy: -68.735 where: short stacking energy: -60.361 Base-Backbone interact. energy: 0.584 local terms energy: -118.398700 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -151.947596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.947596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.947596 (E_RNA) where: Base-Base interactions energy: -55.288 where: short stacking energy: -45.797 Base-Backbone interact. energy: -0.635 local terms energy: -96.024982 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -11.220 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -346.953911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.953911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.953911 (E_RNA) where: Base-Base interactions energy: -161.289 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.090 local terms energy: -185.575496 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -330.304207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.304207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.304207 (E_RNA) where: Base-Base interactions energy: -138.033 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.650 local terms energy: -191.620452 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -29.351 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: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -329.571163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.571163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.571163 (E_RNA) where: Base-Base interactions energy: -165.341 where: short stacking energy: -127.852 Base-Backbone interact. energy: -1.362 local terms energy: -162.868393 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -265.551116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.551116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.551116 (E_RNA) where: Base-Base interactions energy: -107.860 where: short stacking energy: -102.329 Base-Backbone interact. energy: -0.435 local terms energy: -157.255942 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -245.007475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.007475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.007475 (E_RNA) where: Base-Base interactions energy: -118.216 where: short stacking energy: -92.818 Base-Backbone interact. energy: -0.390 local terms energy: -126.401096 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -192.696610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.696610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.696610 (E_RNA) where: Base-Base interactions energy: -85.900 where: short stacking energy: -58.227 Base-Backbone interact. energy: 1.709 local terms energy: -108.505895 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: 7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -197.365437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.365437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.365437 (E_RNA) where: Base-Base interactions energy: -75.471 where: short stacking energy: -68.468 Base-Backbone interact. energy: 0.902 local terms energy: -122.795790 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.372 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: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -161.344296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.344296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.344296 (E_RNA) where: Base-Base interactions energy: -55.816 where: short stacking energy: -47.883 Base-Backbone interact. energy: 1.421 local terms energy: -106.949719 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: 9.894 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -354.084823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.084823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.084823 (E_RNA) where: Base-Base interactions energy: -166.172 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.103 local terms energy: -187.809793 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -349.625911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.625911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.625911 (E_RNA) where: Base-Base interactions energy: -173.859 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.741 local terms energy: -175.025723 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -319.016872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.016872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.016872 (E_RNA) where: Base-Base interactions energy: -154.540 where: short stacking energy: -143.205 Base-Backbone interact. energy: -0.295 local terms energy: -164.181411 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -275.107935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.107935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.107935 (E_RNA) where: Base-Base interactions energy: -140.810 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.270 local terms energy: -134.028650 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -230.185604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.185604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.185604 (E_RNA) where: Base-Base interactions energy: -83.172 where: short stacking energy: -75.675 Base-Backbone interact. energy: 0.733 local terms energy: -147.746083 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -184.187901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.187901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.187901 (E_RNA) where: Base-Base interactions energy: -67.297 where: short stacking energy: -46.045 Base-Backbone interact. energy: 1.880 local terms energy: -118.771327 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: 9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -166.313899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.313899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.313899 (E_RNA) where: Base-Base interactions energy: -50.010 where: short stacking energy: -36.393 Base-Backbone interact. energy: -0.677 local terms energy: -115.626273 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.570 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -135.765783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.765783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.765783 (E_RNA) where: Base-Base interactions energy: -42.610 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.529 local terms energy: -92.627105 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -8.173 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: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -373.997120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.997120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.997120 (E_RNA) where: Base-Base interactions energy: -187.727 where: short stacking energy: -133.574 Base-Backbone interact. energy: -0.193 local terms energy: -186.077322 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -331.231884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.231884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.231884 (E_RNA) where: Base-Base interactions energy: -156.831 where: short stacking energy: -144.777 Base-Backbone interact. energy: -0.134 local terms energy: -174.267256 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -279.592563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.592563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.592563 (E_RNA) where: Base-Base interactions energy: -130.765 where: short stacking energy: -114.910 Base-Backbone interact. energy: 1.271 local terms energy: -150.098185 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -221.619976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.619976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.619976 (E_RNA) where: Base-Base interactions energy: -84.892 where: short stacking energy: -72.815 Base-Backbone interact. energy: -0.336 local terms energy: -136.392078 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -211.419978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.419978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.419978 (E_RNA) where: Base-Base interactions energy: -82.695 where: short stacking energy: -79.897 Base-Backbone interact. energy: -0.523 local terms energy: -128.201546 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -173.169800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.169800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.169800 (E_RNA) where: Base-Base interactions energy: -59.119 where: short stacking energy: -47.437 Base-Backbone interact. energy: 1.315 local terms energy: -115.365714 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: 4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -166.406447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.406447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.406447 (E_RNA) where: Base-Base interactions energy: -46.434 where: short stacking energy: -32.232 Base-Backbone interact. energy: 1.397 local terms energy: -121.369153 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: 9.171 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: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -156.795414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.795414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.795414 (E_RNA) where: Base-Base interactions energy: -58.997 where: short stacking energy: -58.448 Base-Backbone interact. energy: 2.262 local terms energy: -100.060235 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: 10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -403.961724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.961724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.961724 (E_RNA) where: Base-Base interactions energy: -220.091 where: short stacking energy: -158.279 Base-Backbone interact. energy: 0.891 local terms energy: -184.761990 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -312.353024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.353024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.353024 (E_RNA) where: Base-Base interactions energy: -133.612 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.044 local terms energy: -178.696339 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -299.590650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.590650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.590650 (E_RNA) where: Base-Base interactions energy: -145.738 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.218 local terms energy: -153.634609 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -266.148981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.148981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.148981 (E_RNA) where: Base-Base interactions energy: -126.886 where: short stacking energy: -105.929 Base-Backbone interact. energy: 1.004 local terms energy: -140.267074 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -206.102538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.102538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.102538 (E_RNA) where: Base-Base interactions energy: -72.032 where: short stacking energy: -62.373 Base-Backbone interact. energy: 0.428 local terms energy: -134.499156 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -190.094092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.094092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.094092 (E_RNA) where: Base-Base interactions energy: -82.905 where: short stacking energy: -43.788 Base-Backbone interact. energy: -0.867 local terms energy: -106.321671 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: 10.030 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: 13 Temperature: 1.285714 Total energy: -169.295728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.295728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.295728 (E_RNA) where: Base-Base interactions energy: -50.788 where: short stacking energy: -45.903 Base-Backbone interact. energy: -0.437 local terms energy: -118.070593 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: 4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -152.697902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.697902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.697902 (E_RNA) where: Base-Base interactions energy: -62.019 where: short stacking energy: -53.976 Base-Backbone interact. energy: 11.427 local terms energy: -102.106074 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: 5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -386.022603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.022603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.022603 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.390 local terms energy: -177.409752 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -26.914 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: 14 Temperature: 0.964286 Total energy: -311.211554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.211554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.211554 (E_RNA) where: Base-Base interactions energy: -132.854 where: short stacking energy: -129.135 Base-Backbone interact. energy: -1.399 local terms energy: -176.958506 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -26.299 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: 1 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -296.991225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.991225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.991225 (E_RNA) where: Base-Base interactions energy: -147.961 where: short stacking energy: -110.955 Base-Backbone interact. energy: 0.731 local terms energy: -149.760524 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -19.481 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: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -265.315768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.315768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.315768 (E_RNA) where: Base-Base interactions energy: -125.995 where: short stacking energy: -95.741 Base-Backbone interact. energy: 2.236 local terms energy: -141.556687 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -8.996 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: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -257.674992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.674992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.674992 (E_RNA) where: Base-Base interactions energy: -118.920 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.639 local terms energy: -138.115839 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -24.395 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: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -192.846790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.846790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.846790 (E_RNA) where: Base-Base interactions energy: -80.224 where: short stacking energy: -70.191 Base-Backbone interact. energy: -1.364 local terms energy: -111.258958 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -13.886 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -198.582556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.582556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.582556 (E_RNA) where: Base-Base interactions energy: -98.054 where: short stacking energy: -59.264 Base-Backbone interact. energy: 2.023 local terms energy: -102.552001 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: 6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -158.189107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.189107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.189107 (E_RNA) where: Base-Base interactions energy: -54.184 where: short stacking energy: -42.853 Base-Backbone interact. energy: 0.527 local terms energy: -104.532839 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: 10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -390.908552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.908552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.908552 (E_RNA) where: Base-Base interactions energy: -213.913 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.526 local terms energy: -176.469232 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -311.158750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.158750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.158750 (E_RNA) where: Base-Base interactions energy: -147.493 where: short stacking energy: -123.141 Base-Backbone interact. energy: -0.547 local terms energy: -163.118104 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -281.073506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.073506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.073506 (E_RNA) where: Base-Base interactions energy: -137.817 where: short stacking energy: -105.250 Base-Backbone interact. energy: -0.292 local terms energy: -142.964413 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -278.263996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.263996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.263996 (E_RNA) where: Base-Base interactions energy: -127.136 where: short stacking energy: -77.739 Base-Backbone interact. energy: -1.545 local terms energy: -149.582201 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -3.613 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: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -250.832968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.832968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.832968 (E_RNA) where: Base-Base interactions energy: -94.685 where: short stacking energy: -73.215 Base-Backbone interact. energy: -0.444 local terms energy: -155.703895 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -210.833088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.833088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.833088 (E_RNA) where: Base-Base interactions energy: -82.921 where: short stacking energy: -76.161 Base-Backbone interact. energy: 0.066 local terms energy: -127.977700 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -23.195 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: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -185.617348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.617348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.617348 (E_RNA) where: Base-Base interactions energy: -80.668 where: short stacking energy: -51.831 Base-Backbone interact. energy: 2.017 local terms energy: -106.966302 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: 2.710 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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -176.636026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.636026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.636026 (E_RNA) where: Base-Base interactions energy: -83.008 where: short stacking energy: -61.040 Base-Backbone interact. energy: -1.182 local terms energy: -92.446040 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: 1.696 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: 16 Temperature: 0.900000 Total energy: -381.318709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.318709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.318709 (E_RNA) where: Base-Base interactions energy: -213.261 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.452 local terms energy: -167.605400 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -329.720827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.720827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.720827 (E_RNA) where: Base-Base interactions energy: -167.569 where: short stacking energy: -121.528 Base-Backbone interact. energy: -0.688 local terms energy: -161.464176 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -304.268173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.268173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.268173 (E_RNA) where: Base-Base interactions energy: -155.736 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.218 local terms energy: -148.314447 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -322.886181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.886181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.886181 (E_RNA) where: Base-Base interactions energy: -192.148 where: short stacking energy: -114.356 Base-Backbone interact. energy: 0.420 local terms energy: -131.157468 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -16.497 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: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -228.596035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.596035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.596035 (E_RNA) where: Base-Base interactions energy: -91.530 where: short stacking energy: -71.362 Base-Backbone interact. energy: -0.492 local terms energy: -136.573931 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -178.361190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.361190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.361190 (E_RNA) where: Base-Base interactions energy: -69.413 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.631 local terms energy: -108.317786 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: 10.156 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: 7 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -189.580142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.580142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.580142 (E_RNA) where: Base-Base interactions energy: -80.684 where: short stacking energy: -56.323 Base-Backbone interact. energy: 0.666 local terms energy: -109.562288 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -143.355653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.355653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.355653 (E_RNA) where: Base-Base interactions energy: -38.882 where: short stacking energy: -30.332 Base-Backbone interact. energy: -0.873 local terms energy: -103.600925 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -14.293 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: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -372.754376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.754376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.754376 (E_RNA) where: Base-Base interactions energy: -208.589 where: short stacking energy: -117.647 Base-Backbone interact. energy: -0.685 local terms energy: -163.479515 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -360.061892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.061892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.061892 (E_RNA) where: Base-Base interactions energy: -184.105 where: short stacking energy: -132.520 Base-Backbone interact. energy: -1.304 local terms energy: -174.653220 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -303.339641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.339641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.339641 (E_RNA) where: Base-Base interactions energy: -152.656 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.446 local terms energy: -150.237742 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -257.611480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.611480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.611480 (E_RNA) where: Base-Base interactions energy: -128.938 where: short stacking energy: -77.005 Base-Backbone interact. energy: 2.170 local terms energy: -130.842725 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -11.343 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -230.110685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.110685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.110685 (E_RNA) where: Base-Base interactions energy: -99.535 where: short stacking energy: -87.190 Base-Backbone interact. energy: -0.928 local terms energy: -129.647772 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -16.080 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: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -176.964364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.964364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.964364 (E_RNA) where: Base-Base interactions energy: -61.937 where: short stacking energy: -50.054 Base-Backbone interact. energy: 2.574 local terms energy: -117.601564 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: 6.058 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: 2 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -179.358695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.358695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.358695 (E_RNA) where: Base-Base interactions energy: -59.807 where: short stacking energy: -50.479 Base-Backbone interact. energy: 1.121 local terms energy: -120.673261 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: 10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -178.554810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.554810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.554810 (E_RNA) where: Base-Base interactions energy: -74.918 where: short stacking energy: -61.744 Base-Backbone interact. energy: 7.719 local terms energy: -111.356401 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -415.781336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.781336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.781336 (E_RNA) where: Base-Base interactions energy: -240.847 where: short stacking energy: -164.124 Base-Backbone interact. energy: -1.086 local terms energy: -173.847706 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -366.538448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.538448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.538448 (E_RNA) where: Base-Base interactions energy: -188.749 where: short stacking energy: -121.255 Base-Backbone interact. energy: 0.317 local terms energy: -178.106237 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -318.254583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.254583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.254583 (E_RNA) where: Base-Base interactions energy: -174.275 where: short stacking energy: -110.083 Base-Backbone interact. energy: 1.344 local terms energy: -145.323443 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -264.531264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.531264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.531264 (E_RNA) where: Base-Base interactions energy: -135.292 where: short stacking energy: -73.173 Base-Backbone interact. energy: -1.267 local terms energy: -127.972735 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -270.837789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.837789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.837789 (E_RNA) where: Base-Base interactions energy: -114.920 where: short stacking energy: -105.146 Base-Backbone interact. energy: -0.247 local terms energy: -155.670864 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -23.043 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: 7 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -200.242596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.242596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.242596 (E_RNA) where: Base-Base interactions energy: -78.665 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.910 local terms energy: -120.666979 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: 3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -156.395316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.395316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.395316 (E_RNA) where: Base-Base interactions energy: -59.248 where: short stacking energy: -51.476 Base-Backbone interact. energy: -0.388 local terms energy: -96.759001 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: 1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -158.324472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.324472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.324472 (E_RNA) where: Base-Base interactions energy: -45.698 where: short stacking energy: -43.673 Base-Backbone interact. energy: -1.133 local terms energy: -111.493267 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -418.572535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.572535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.572535 (E_RNA) where: Base-Base interactions energy: -239.063 where: short stacking energy: -130.217 Base-Backbone interact. energy: -1.457 local terms energy: -178.052160 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -380.768888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.768888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.768888 (E_RNA) where: Base-Base interactions energy: -206.791 where: short stacking energy: -127.942 Base-Backbone interact. energy: 0.091 local terms energy: -174.068699 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -28.492 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: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -332.778135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.778135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.778135 (E_RNA) where: Base-Base interactions energy: -172.206 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.379 local terms energy: -160.193473 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -285.265560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.265560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.265560 (E_RNA) where: Base-Base interactions energy: -157.175 where: short stacking energy: -84.712 Base-Backbone interact. energy: -0.745 local terms energy: -127.345910 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -238.391312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.391312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.391312 (E_RNA) where: Base-Base interactions energy: -109.089 where: short stacking energy: -98.434 Base-Backbone interact. energy: 2.035 local terms energy: -131.337184 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -196.871284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.871284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.871284 (E_RNA) where: Base-Base interactions energy: -69.907 where: short stacking energy: -52.919 Base-Backbone interact. energy: -1.169 local terms energy: -125.794839 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -27.403 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: 7 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -176.390499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.390499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.390499 (E_RNA) where: Base-Base interactions energy: -63.087 where: short stacking energy: -58.907 Base-Backbone interact. energy: -0.824 local terms energy: -112.478605 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -23.054 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -164.793407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.793407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.793407 (E_RNA) where: Base-Base interactions energy: -59.037 where: short stacking energy: -48.554 Base-Backbone interact. energy: 1.313 local terms energy: -107.068960 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: 6.755 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: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -424.902129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.902129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.902129 (E_RNA) where: Base-Base interactions energy: -252.511 where: short stacking energy: -137.369 Base-Backbone interact. energy: -1.135 local terms energy: -171.256170 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -356.792863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.792863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.792863 (E_RNA) where: Base-Base interactions energy: -190.694 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.324 local terms energy: -165.774387 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -312.981053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.981053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.981053 (E_RNA) where: Base-Base interactions energy: -153.726 where: short stacking energy: -95.864 Base-Backbone interact. energy: -1.242 local terms energy: -158.013269 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -313.240534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.240534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.240534 (E_RNA) where: Base-Base interactions energy: -155.703 where: short stacking energy: -97.518 Base-Backbone interact. energy: -0.464 local terms energy: -157.073595 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -15.494 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: 6 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -219.548570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.548570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.548570 (E_RNA) where: Base-Base interactions energy: -71.686 where: short stacking energy: -64.014 Base-Backbone interact. energy: -0.459 local terms energy: -147.403802 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -209.448995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.448995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.448995 (E_RNA) where: Base-Base interactions energy: -87.261 where: short stacking energy: -66.537 Base-Backbone interact. energy: -1.682 local terms energy: -120.506223 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -189.433010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.433010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.433010 (E_RNA) where: Base-Base interactions energy: -75.885 where: short stacking energy: -60.058 Base-Backbone interact. energy: 4.568 local terms energy: -118.116078 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.606 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -167.943312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.943312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.943312 (E_RNA) where: Base-Base interactions energy: -55.786 where: short stacking energy: -45.409 Base-Backbone interact. energy: -0.030 local terms energy: -112.126884 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: 1.624 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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -429.241446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.241446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.241446 (E_RNA) where: Base-Base interactions energy: -257.511 where: short stacking energy: -126.347 Base-Backbone interact. energy: -0.178 local terms energy: -171.552738 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -357.526711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.526711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.526711 (E_RNA) where: Base-Base interactions energy: -193.127 where: short stacking energy: -131.542 Base-Backbone interact. energy: 0.365 local terms energy: -164.764754 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -326.508354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.508354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.508354 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -110.630 Base-Backbone interact. energy: 0.460 local terms energy: -158.968423 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -306.487894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.487894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.487894 (E_RNA) where: Base-Base interactions energy: -150.477 where: short stacking energy: -102.162 Base-Backbone interact. energy: -0.991 local terms energy: -155.019467 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -15.114 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: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -210.745282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.745282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.745282 (E_RNA) where: Base-Base interactions energy: -86.857 where: short stacking energy: -67.181 Base-Backbone interact. energy: 4.815 local terms energy: -128.703378 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -255.232032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.232032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.232032 (E_RNA) where: Base-Base interactions energy: -131.345 where: short stacking energy: -85.534 Base-Backbone interact. energy: 0.024 local terms energy: -123.910939 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -9.052 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: 4 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -185.042001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.042001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.042001 (E_RNA) where: Base-Base interactions energy: -81.289 where: short stacking energy: -66.965 Base-Backbone interact. energy: -1.483 local terms energy: -102.269154 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: 8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -165.385235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.385235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.385235 (E_RNA) where: Base-Base interactions energy: -65.207 where: short stacking energy: -61.031 Base-Backbone interact. energy: 0.129 local terms energy: -100.307577 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -4.818 tors. eta vs tors. theta energy: 1.243 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: 22 Temperature: 0.900000 Total energy: -419.898692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.898692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.898692 (E_RNA) where: Base-Base interactions energy: -236.520 where: short stacking energy: -127.983 Base-Backbone interact. energy: 0.533 local terms energy: -183.911441 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -32.635 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: 8 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -354.696689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.696689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.696689 (E_RNA) where: Base-Base interactions energy: -180.857 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.624 local terms energy: -173.216134 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -30.904 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: 1 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -365.722604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.722604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.722604 (E_RNA) where: Base-Base interactions energy: -191.162 where: short stacking energy: -147.329 Base-Backbone interact. energy: 0.445 local terms energy: -175.006131 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -309.880695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.880695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.880695 (E_RNA) where: Base-Base interactions energy: -175.701 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.806 local terms energy: -133.373255 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -11.985 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -212.221586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.221586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.221586 (E_RNA) where: Base-Base interactions energy: -86.394 where: short stacking energy: -63.788 Base-Backbone interact. energy: 0.683 local terms energy: -126.511017 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -19.853 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -200.455746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.455746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.455746 (E_RNA) where: Base-Base interactions energy: -70.288 where: short stacking energy: -34.548 Base-Backbone interact. energy: -0.737 local terms energy: -129.430717 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -201.674655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.674655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.674655 (E_RNA) where: Base-Base interactions energy: -61.084 where: short stacking energy: -58.687 Base-Backbone interact. energy: 1.205 local terms energy: -141.796176 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -193.929676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.929676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.929676 (E_RNA) where: Base-Base interactions energy: -72.367 where: short stacking energy: -70.064 Base-Backbone interact. energy: 0.142 local terms energy: -121.704859 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -432.631576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.631576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.631576 (E_RNA) where: Base-Base interactions energy: -258.374 where: short stacking energy: -149.224 Base-Backbone interact. energy: 1.575 local terms energy: -175.832739 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -33.524 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: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -352.001390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.001390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.001390 (E_RNA) where: Base-Base interactions energy: -189.484 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.595 local terms energy: -161.922156 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -25.920 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -341.062893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.062893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.062893 (E_RNA) where: Base-Base interactions energy: -175.517 where: short stacking energy: -126.866 Base-Backbone interact. energy: -1.280 local terms energy: -164.265868 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -277.841202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.841202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.841202 (E_RNA) where: Base-Base interactions energy: -144.961 where: short stacking energy: -85.521 Base-Backbone interact. energy: -0.777 local terms energy: -132.103081 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -239.847443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.847443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.847443 (E_RNA) where: Base-Base interactions energy: -111.854 where: short stacking energy: -92.396 Base-Backbone interact. energy: 1.888 local terms energy: -129.882151 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -28.396 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: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -214.668520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.668520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.668520 (E_RNA) where: Base-Base interactions energy: -89.905 where: short stacking energy: -62.547 Base-Backbone interact. energy: -1.042 local terms energy: -123.722001 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.869 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: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -187.989364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.989364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.989364 (E_RNA) where: Base-Base interactions energy: -85.450 where: short stacking energy: -67.736 Base-Backbone interact. energy: -0.241 local terms energy: -102.298999 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: 6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -194.510121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.510121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.510121 (E_RNA) where: Base-Base interactions energy: -81.598 where: short stacking energy: -72.375 Base-Backbone interact. energy: 0.614 local terms energy: -113.525835 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -440.326592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.326592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.326592 (E_RNA) where: Base-Base interactions energy: -267.882 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.198 local terms energy: -172.245940 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -30.675 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: 8 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -355.859026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.859026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.859026 (E_RNA) where: Base-Base interactions energy: -187.449 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.300 local terms energy: -168.110287 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -339.469029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.469029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.469029 (E_RNA) where: Base-Base interactions energy: -175.194 where: short stacking energy: -117.672 Base-Backbone interact. energy: -0.018 local terms energy: -164.256869 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -301.292095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.292095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.292095 (E_RNA) where: Base-Base interactions energy: -162.439 where: short stacking energy: -107.855 Base-Backbone interact. energy: -0.781 local terms energy: -138.072694 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -16.513 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: 2 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -234.778496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.778496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.778496 (E_RNA) where: Base-Base interactions energy: -96.057 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.654 local terms energy: -138.067976 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -213.559535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.559535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.559535 (E_RNA) where: Base-Base interactions energy: -86.542 where: short stacking energy: -80.911 Base-Backbone interact. energy: -0.887 local terms energy: -126.130912 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -191.911724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.911724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.911724 (E_RNA) where: Base-Base interactions energy: -82.638 where: short stacking energy: -57.752 Base-Backbone interact. energy: -0.574 local terms energy: -108.700019 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -164.197897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.197897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.197897 (E_RNA) where: Base-Base interactions energy: -48.730 where: short stacking energy: -44.376 Base-Backbone interact. energy: 2.691 local terms energy: -118.158762 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.400 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: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -442.951121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.951121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.951121 (E_RNA) where: Base-Base interactions energy: -268.481 where: short stacking energy: -148.765 Base-Backbone interact. energy: -1.290 local terms energy: -173.179587 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -33.019 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: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -377.638603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.638603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.638603 (E_RNA) where: Base-Base interactions energy: -214.832 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.441 local terms energy: -162.366178 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -318.096701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.096701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.096701 (E_RNA) where: Base-Base interactions energy: -156.402 where: short stacking energy: -119.184 Base-Backbone interact. energy: 1.026 local terms energy: -162.720920 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -312.024436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.024436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.024436 (E_RNA) where: Base-Base interactions energy: -155.718 where: short stacking energy: -92.771 Base-Backbone interact. energy: -0.390 local terms energy: -155.916431 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -20.873 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: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -213.760466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.760466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.760466 (E_RNA) where: Base-Base interactions energy: -76.604 where: short stacking energy: -54.640 Base-Backbone interact. energy: -0.586 local terms energy: -136.570758 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -26.744 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: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -198.474712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.474712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.474712 (E_RNA) where: Base-Base interactions energy: -87.848 where: short stacking energy: -52.669 Base-Backbone interact. energy: -0.114 local terms energy: -110.512576 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -17.146 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: 6 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -194.370265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.370265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.370265 (E_RNA) where: Base-Base interactions energy: -97.582 where: short stacking energy: -79.428 Base-Backbone interact. energy: -0.893 local terms energy: -95.895565 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -166.482436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.482436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.482436 (E_RNA) where: Base-Base interactions energy: -59.202 where: short stacking energy: -45.108 Base-Backbone interact. energy: -0.920 local terms energy: -106.361187 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -18.858 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: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -457.790516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.790516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.790516 (E_RNA) where: Base-Base interactions energy: -279.792 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.094 local terms energy: -177.904643 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -395.736857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.736857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.736857 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -130.430 Base-Backbone interact. energy: -0.397 local terms energy: -170.339743 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -26.666 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: 5 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -331.681836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.681836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.681836 (E_RNA) where: Base-Base interactions energy: -172.802 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.454 local terms energy: -158.425351 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -331.963249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.963249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.963249 (E_RNA) where: Base-Base interactions energy: -192.684 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.818 local terms energy: -138.461114 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -249.432051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.432051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.432051 (E_RNA) where: Base-Base interactions energy: -117.050 where: short stacking energy: -87.301 Base-Backbone interact. energy: 0.184 local terms energy: -132.566517 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -3.185 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: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -196.716964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.716964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.716964 (E_RNA) where: Base-Base interactions energy: -75.939 where: short stacking energy: -72.909 Base-Backbone interact. energy: 0.290 local terms energy: -121.068238 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -186.630035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.630035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.630035 (E_RNA) where: Base-Base interactions energy: -77.422 where: short stacking energy: -48.568 Base-Backbone interact. energy: 0.784 local terms energy: -109.992582 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -149.461701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.461701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.461701 (E_RNA) where: Base-Base interactions energy: -47.416 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.279 local terms energy: -101.766294 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -17.162 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: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -458.525827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.525827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.525827 (E_RNA) where: Base-Base interactions energy: -280.308 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.481 local terms energy: -177.736577 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -396.388764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.388764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.388764 (E_RNA) where: Base-Base interactions energy: -218.397 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.489 local terms energy: -177.502786 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -316.904664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.904664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.904664 (E_RNA) where: Base-Base interactions energy: -173.618 where: short stacking energy: -87.749 Base-Backbone interact. energy: -0.850 local terms energy: -142.436486 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -322.028375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.028375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.028375 (E_RNA) where: Base-Base interactions energy: -194.701 where: short stacking energy: -118.119 Base-Backbone interact. energy: 2.821 local terms energy: -130.148083 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -253.143180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.143180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.143180 (E_RNA) where: Base-Base interactions energy: -120.194 where: short stacking energy: -69.049 Base-Backbone interact. energy: 0.162 local terms energy: -133.111287 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -199.693804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.693804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.693804 (E_RNA) where: Base-Base interactions energy: -78.479 where: short stacking energy: -70.072 Base-Backbone interact. energy: -0.831 local terms energy: -120.383168 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.152 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: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -175.511418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.511418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.511418 (E_RNA) where: Base-Base interactions energy: -64.214 where: short stacking energy: -54.721 Base-Backbone interact. energy: 3.826 local terms energy: -115.124175 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -20.936 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -171.127576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.127576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.127576 (E_RNA) where: Base-Base interactions energy: -62.420 where: short stacking energy: -62.107 Base-Backbone interact. energy: -1.720 local terms energy: -106.988108 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: 10.910 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: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -445.027028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.027028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.027028 (E_RNA) where: Base-Base interactions energy: -267.584 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.476 local terms energy: -176.967146 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -392.164216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.164216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.164216 (E_RNA) where: Base-Base interactions energy: -224.587 where: short stacking energy: -139.819 Base-Backbone interact. energy: 1.758 local terms energy: -169.334721 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -27.726 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: 1 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -341.313422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.313422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.313422 (E_RNA) where: Base-Base interactions energy: -194.677 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.879 local terms energy: -145.758126 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -286.156528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.156528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.156528 (E_RNA) where: Base-Base interactions energy: -155.648 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.674 local terms energy: -129.835225 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -3.713 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: 2 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -247.938379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.938379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.938379 (E_RNA) where: Base-Base interactions energy: -118.682 where: short stacking energy: -93.113 Base-Backbone interact. energy: 1.897 local terms energy: -131.153190 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -207.135878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.135878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.135878 (E_RNA) where: Base-Base interactions energy: -71.484 where: short stacking energy: -67.234 Base-Backbone interact. energy: -0.396 local terms energy: -135.256236 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -7.612 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: 4 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -188.282043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.282043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.282043 (E_RNA) where: Base-Base interactions energy: -92.321 where: short stacking energy: -67.949 Base-Backbone interact. energy: -0.714 local terms energy: -95.247542 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -12.739 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: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -147.233474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.233474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.233474 (E_RNA) where: Base-Base interactions energy: -47.061 where: short stacking energy: -38.841 Base-Backbone interact. energy: 0.322 local terms energy: -100.494452 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: 13.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -427.211606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.211606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.211606 (E_RNA) where: Base-Base interactions energy: -253.027 where: short stacking energy: -132.733 Base-Backbone interact. energy: 0.120 local terms energy: -174.304820 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -392.544533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.544533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544533 (E_RNA) where: Base-Base interactions energy: -222.595 where: short stacking energy: -138.566 Base-Backbone interact. energy: 2.683 local terms energy: -172.632709 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -334.711176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.711176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.711176 (E_RNA) where: Base-Base interactions energy: -172.679 where: short stacking energy: -106.913 Base-Backbone interact. energy: -2.066 local terms energy: -159.966756 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -321.950316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.950316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.950316 (E_RNA) where: Base-Base interactions energy: -192.975 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.069 local terms energy: -128.906594 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -15.554 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: 2 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -266.258598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.258598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.258598 (E_RNA) where: Base-Base interactions energy: -115.988 where: short stacking energy: -85.474 Base-Backbone interact. energy: -0.897 local terms energy: -149.373997 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -12.838 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: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -194.142253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.142253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.142253 (E_RNA) where: Base-Base interactions energy: -81.132 where: short stacking energy: -70.564 Base-Backbone interact. energy: 0.207 local terms energy: -113.217235 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -155.736727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.736727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.736727 (E_RNA) where: Base-Base interactions energy: -50.299 where: short stacking energy: -38.672 Base-Backbone interact. energy: -1.909 local terms energy: -103.529285 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: 10.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -199.541356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.541356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.541356 (E_RNA) where: Base-Base interactions energy: -105.306 where: short stacking energy: -72.621 Base-Backbone interact. energy: 1.718 local terms energy: -95.954049 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: 5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -449.524191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.524191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.524191 (E_RNA) where: Base-Base interactions energy: -277.499 where: short stacking energy: -152.615 Base-Backbone interact. energy: -2.371 local terms energy: -169.654690 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -421.392061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.392061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.392061 (E_RNA) where: Base-Base interactions energy: -226.356 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.468 local terms energy: -194.568243 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -358.812042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.812042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.812042 (E_RNA) where: Base-Base interactions energy: -214.585 where: short stacking energy: -102.517 Base-Backbone interact. energy: -1.747 local terms energy: -142.480458 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -19.574 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -292.532187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.532187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.532187 (E_RNA) where: Base-Base interactions energy: -152.617 where: short stacking energy: -109.093 Base-Backbone interact. energy: 2.620 local terms energy: -142.534860 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -15.013 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: 6 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -224.810954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.810954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.810954 (E_RNA) where: Base-Base interactions energy: -80.326 where: short stacking energy: -76.034 Base-Backbone interact. energy: 0.305 local terms energy: -144.789779 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -29.751 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: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -226.792329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.792329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.792329 (E_RNA) where: Base-Base interactions energy: -117.210 where: short stacking energy: -61.205 Base-Backbone interact. energy: 2.557 local terms energy: -112.138637 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: 8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -210.527741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.527741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.527741 (E_RNA) where: Base-Base interactions energy: -100.710 where: short stacking energy: -64.131 Base-Backbone interact. energy: -0.804 local terms energy: -109.013064 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: 2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -165.513063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.513063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.513063 (E_RNA) where: Base-Base interactions energy: -52.749 where: short stacking energy: -49.166 Base-Backbone interact. energy: -0.475 local terms energy: -112.288707 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: 0.400 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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -452.893309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.893309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.893309 (E_RNA) where: Base-Base interactions energy: -268.770 where: short stacking energy: -150.308 Base-Backbone interact. energy: -2.469 local terms energy: -181.654046 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -31.903 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: 8 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -422.944910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.944910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.944910 (E_RNA) where: Base-Base interactions energy: -248.508 where: short stacking energy: -159.755 Base-Backbone interact. energy: 0.097 local terms energy: -174.534475 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -38.008 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -377.612647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.612647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.612647 (E_RNA) where: Base-Base interactions energy: -207.040 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.079 local terms energy: -170.493753 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -27.078 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -308.583936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.583936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.583936 (E_RNA) where: Base-Base interactions energy: -154.831 where: short stacking energy: -94.586 Base-Backbone interact. energy: 0.411 local terms energy: -154.163404 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -10.149 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: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -212.585893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.585893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.585893 (E_RNA) where: Base-Base interactions energy: -92.697 where: short stacking energy: -65.476 Base-Backbone interact. energy: -0.178 local terms energy: -119.711693 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -236.372566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.372566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.372566 (E_RNA) where: Base-Base interactions energy: -106.604 where: short stacking energy: -82.033 Base-Backbone interact. energy: 0.044 local terms energy: -129.812815 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -150.150644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.150644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.150644 (E_RNA) where: Base-Base interactions energy: -33.734 where: short stacking energy: -31.238 Base-Backbone interact. energy: -0.326 local terms energy: -116.089991 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: 8.045 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: 31 Temperature: 1.350000 Total energy: -168.600131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.600131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.600131 (E_RNA) where: Base-Base interactions energy: -56.217 where: short stacking energy: -53.178 Base-Backbone interact. energy: -1.839 local terms energy: -110.544078 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: 8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -444.757236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.757236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.757236 (E_RNA) where: Base-Base interactions energy: -266.713 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.502 local terms energy: -177.542466 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -413.468307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.468307 (E_RNA) where: Base-Base interactions energy: -226.800 where: short stacking energy: -146.916 Base-Backbone interact. energy: -1.241 local terms energy: -185.426651 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -38.017 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: 32 Temperature: 1.028571 Total energy: -389.985890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.985890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.985890 (E_RNA) where: Base-Base interactions energy: -223.742 where: short stacking energy: -109.652 Base-Backbone interact. energy: -0.533 local terms energy: -165.711198 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -21.603 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: 5 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -323.827005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.827005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.827005 (E_RNA) where: Base-Base interactions energy: -171.245 where: short stacking energy: -114.390 Base-Backbone interact. energy: -1.026 local terms energy: -151.556068 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -19.578 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: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -203.547648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.547648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.547648 (E_RNA) where: Base-Base interactions energy: -77.362 where: short stacking energy: -55.512 Base-Backbone interact. energy: -0.355 local terms energy: -125.830048 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.768 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: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -187.470378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.470378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.470378 (E_RNA) where: Base-Base interactions energy: -66.947 where: short stacking energy: -58.912 Base-Backbone interact. energy: 0.738 local terms energy: -121.261052 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: 4.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -220.182017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.182017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.182017 (E_RNA) where: Base-Base interactions energy: -87.739 where: short stacking energy: -70.832 Base-Backbone interact. energy: -0.895 local terms energy: -131.548797 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -188.015627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.015627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.015627 (E_RNA) where: Base-Base interactions energy: -70.716 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.656 local terms energy: -116.643131 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -439.479749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.479749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.479749 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -140.830 Base-Backbone interact. energy: -0.719 local terms energy: -180.370870 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -406.004403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.004403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.004403 (E_RNA) where: Base-Base interactions energy: -210.864 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.243 local terms energy: -194.898109 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -396.348234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.348234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.348234 (E_RNA) where: Base-Base interactions energy: -244.512 where: short stacking energy: -116.992 Base-Backbone interact. energy: 0.341 local terms energy: -152.177079 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -24.379 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -318.800099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.800099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.800099 (E_RNA) where: Base-Base interactions energy: -180.194 where: short stacking energy: -108.016 Base-Backbone interact. energy: -0.996 local terms energy: -137.609639 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -229.310976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.310976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.310976 (E_RNA) where: Base-Base interactions energy: -96.608 where: short stacking energy: -81.139 Base-Backbone interact. energy: -0.657 local terms energy: -132.045358 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.155 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -209.300053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.300053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.300053 (E_RNA) where: Base-Base interactions energy: -88.117 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.321 local terms energy: -120.862613 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -193.657780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.657780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.657780 (E_RNA) where: Base-Base interactions energy: -83.600 where: short stacking energy: -69.576 Base-Backbone interact. energy: 0.091 local terms energy: -110.149224 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -13.666 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: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -163.919822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.919822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.919822 (E_RNA) where: Base-Base interactions energy: -59.594 where: short stacking energy: -48.352 Base-Backbone interact. energy: -0.251 local terms energy: -104.075063 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: 9.189 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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -448.227383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.227383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.227383 (E_RNA) where: Base-Base interactions energy: -270.091 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.524 local terms energy: -177.612484 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -27.629 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -406.857080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.857080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.857080 (E_RNA) where: Base-Base interactions energy: -222.347 where: short stacking energy: -146.996 Base-Backbone interact. energy: 1.420 local terms energy: -185.929551 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -345.074878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.074878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.074878 (E_RNA) where: Base-Base interactions energy: -179.226 where: short stacking energy: -112.716 Base-Backbone interact. energy: -0.339 local terms energy: -165.510363 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -337.769596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.769596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.769596 (E_RNA) where: Base-Base interactions energy: -186.564 where: short stacking energy: -115.600 Base-Backbone interact. energy: 1.392 local terms energy: -152.597299 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -213.491977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.491977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.491977 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -76.592 Base-Backbone interact. energy: 0.989 local terms energy: -129.210142 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -220.337416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.337416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.337416 (E_RNA) where: Base-Base interactions energy: -93.957 where: short stacking energy: -74.683 Base-Backbone interact. energy: -1.066 local terms energy: -125.313776 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -1.070 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: 4 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -181.168541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.168541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.168541 (E_RNA) where: Base-Base interactions energy: -66.079 where: short stacking energy: -47.442 Base-Backbone interact. energy: -1.292 local terms energy: -113.797866 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -168.567360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.567360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.567360 (E_RNA) where: Base-Base interactions energy: -51.513 where: short stacking energy: -43.304 Base-Backbone interact. energy: 2.285 local terms energy: -119.338842 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: 0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -452.135384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.135384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.135384 (E_RNA) where: Base-Base interactions energy: -268.791 where: short stacking energy: -134.609 Base-Backbone interact. energy: -0.352 local terms energy: -182.992588 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -393.679334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.679334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.679334 (E_RNA) where: Base-Base interactions energy: -205.403 where: short stacking energy: -129.468 Base-Backbone interact. energy: -1.985 local terms energy: -186.291319 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -389.530974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.530974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.530974 (E_RNA) where: Base-Base interactions energy: -210.128 where: short stacking energy: -121.869 Base-Backbone interact. energy: 0.884 local terms energy: -180.286779 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -27.872 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: 35 Temperature: 1.092857 Total energy: -346.911107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.911107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.911107 (E_RNA) where: Base-Base interactions energy: -211.258 where: short stacking energy: -108.101 Base-Backbone interact. energy: -1.173 local terms energy: -134.479947 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -207.671710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.671710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.671710 (E_RNA) where: Base-Base interactions energy: -80.973 where: short stacking energy: -68.386 Base-Backbone interact. energy: -0.667 local terms energy: -126.031874 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: 6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -216.957008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.957008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.957008 (E_RNA) where: Base-Base interactions energy: -96.082 where: short stacking energy: -67.626 Base-Backbone interact. energy: -0.501 local terms energy: -120.374989 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: 3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -197.524434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.524434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.524434 (E_RNA) where: Base-Base interactions energy: -98.580 where: short stacking energy: -68.918 Base-Backbone interact. energy: -2.170 local terms energy: -96.774843 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.836 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: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -167.180159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.180159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.180159 (E_RNA) where: Base-Base interactions energy: -69.928 where: short stacking energy: -49.174 Base-Backbone interact. energy: -2.063 local terms energy: -95.188712 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: 1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -447.811948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.811948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.811948 (E_RNA) where: Base-Base interactions energy: -277.783 where: short stacking energy: -141.341 Base-Backbone interact. energy: 0.554 local terms energy: -170.582304 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -394.650362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.650362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.650362 (E_RNA) where: Base-Base interactions energy: -224.304 where: short stacking energy: -129.708 Base-Backbone interact. energy: 0.378 local terms energy: -170.724227 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -419.798484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.798484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.798484 (E_RNA) where: Base-Base interactions energy: -244.861 where: short stacking energy: -137.690 Base-Backbone interact. energy: -1.618 local terms energy: -173.318797 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -37.629 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: 1 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -336.782486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.782486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.782486 (E_RNA) where: Base-Base interactions energy: -192.481 where: short stacking energy: -97.574 Base-Backbone interact. energy: -0.379 local terms energy: -143.922341 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -10.619 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -290.333213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.333213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.333213 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.832 local terms energy: -145.622621 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -220.725329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.725329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.725329 (E_RNA) where: Base-Base interactions energy: -86.475 where: short stacking energy: -86.277 Base-Backbone interact. energy: -0.669 local terms energy: -133.581141 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -179.304597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.304597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.304597 (E_RNA) where: Base-Base interactions energy: -73.704 where: short stacking energy: -56.888 Base-Backbone interact. energy: -0.733 local terms energy: -104.867072 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -15.789 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: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -149.510984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.510984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.510984 (E_RNA) where: Base-Base interactions energy: -43.257 where: short stacking energy: -37.300 Base-Backbone interact. energy: 1.667 local terms energy: -107.920723 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -21.724 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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -457.886663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.886663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.886663 (E_RNA) where: Base-Base interactions energy: -269.962 where: short stacking energy: -150.987 Base-Backbone interact. energy: -1.576 local terms energy: -186.348716 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -415.746899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.746899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.746899 (E_RNA) where: Base-Base interactions energy: -237.157 where: short stacking energy: -131.456 Base-Backbone interact. energy: 0.452 local terms energy: -179.041335 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -34.311 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: 8 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -378.053846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.053846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.053846 (E_RNA) where: Base-Base interactions energy: -223.177 where: short stacking energy: -126.239 Base-Backbone interact. energy: -0.475 local terms energy: -154.401722 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -335.510110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.510110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.510110 (E_RNA) where: Base-Base interactions energy: -188.453 where: short stacking energy: -94.778 Base-Backbone interact. energy: -1.268 local terms energy: -145.788905 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -291.828290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.828290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.828290 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -92.725 Base-Backbone interact. energy: -1.009 local terms energy: -140.719713 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -11.827 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -187.654185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.654185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.654185 (E_RNA) where: Base-Base interactions energy: -55.429 where: short stacking energy: -55.429 Base-Backbone interact. energy: -0.112 local terms energy: -132.113147 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -29.497 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -179.558856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.558856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.558856 (E_RNA) where: Base-Base interactions energy: -58.965 where: short stacking energy: -51.658 Base-Backbone interact. energy: -1.405 local terms energy: -119.189296 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -161.912960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.912960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.912960 (E_RNA) where: Base-Base interactions energy: -71.202 where: short stacking energy: -57.342 Base-Backbone interact. energy: -0.456 local terms energy: -90.255172 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: 9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -443.929063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.929063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.929063 (E_RNA) where: Base-Base interactions energy: -256.431 where: short stacking energy: -141.031 Base-Backbone interact. energy: -1.881 local terms energy: -185.616796 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -415.571682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.571682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.571682 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -139.632 Base-Backbone interact. energy: 0.725 local terms energy: -172.848392 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -412.710472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.710472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.710472 (E_RNA) where: Base-Base interactions energy: -253.602 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.610 local terms energy: -158.498958 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -365.238379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.238379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.238379 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -98.711 Base-Backbone interact. energy: -1.542 local terms energy: -152.663077 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -23.200 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: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -286.070094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.070094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.070094 (E_RNA) where: Base-Base interactions energy: -139.872 where: short stacking energy: -81.169 Base-Backbone interact. energy: -0.602 local terms energy: -145.596074 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -192.448451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.448451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.448451 (E_RNA) where: Base-Base interactions energy: -87.834 where: short stacking energy: -55.309 Base-Backbone interact. energy: 3.772 local terms energy: -108.386911 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -13.636 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -176.039498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.039498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.039498 (E_RNA) where: Base-Base interactions energy: -57.477 where: short stacking energy: -46.771 Base-Backbone interact. energy: -0.222 local terms energy: -118.340859 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.209 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -174.816834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.816834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.816834 (E_RNA) where: Base-Base interactions energy: -64.827 where: short stacking energy: -52.796 Base-Backbone interact. energy: -0.598 local terms energy: -109.391852 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: 3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -460.235973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.235973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.235973 (E_RNA) where: Base-Base interactions energy: -284.589 where: short stacking energy: -152.959 Base-Backbone interact. energy: 0.037 local terms energy: -175.684516 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -40.158 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: 8 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -439.212772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.212772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.212772 (E_RNA) where: Base-Base interactions energy: -253.575 where: short stacking energy: -154.248 Base-Backbone interact. energy: 0.083 local terms energy: -185.721099 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -407.410410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.410410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.410410 (E_RNA) where: Base-Base interactions energy: -231.641 where: short stacking energy: -136.160 Base-Backbone interact. energy: -3.103 local terms energy: -172.666853 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -30.301 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: 39 Temperature: 1.092857 Total energy: -314.572339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.572339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.572339 (E_RNA) where: Base-Base interactions energy: -165.061 where: short stacking energy: -98.386 Base-Backbone interact. energy: -0.235 local terms energy: -149.276262 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -16.191 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: 2 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -289.080121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.080121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.080121 (E_RNA) where: Base-Base interactions energy: -149.383 where: short stacking energy: -94.594 Base-Backbone interact. energy: 1.763 local terms energy: -141.459850 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -217.963349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.963349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.963349 (E_RNA) where: Base-Base interactions energy: -91.817 where: short stacking energy: -55.525 Base-Backbone interact. energy: -0.039 local terms energy: -126.107119 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -178.987583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.987583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.987583 (E_RNA) where: Base-Base interactions energy: -66.074 where: short stacking energy: -50.770 Base-Backbone interact. energy: 1.148 local terms energy: -114.061448 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -158.354458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.354458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.354458 (E_RNA) where: Base-Base interactions energy: -72.341 where: short stacking energy: -55.850 Base-Backbone interact. energy: -0.934 local terms energy: -85.079146 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: 7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -493.139458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.139458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.139458 (E_RNA) where: Base-Base interactions energy: -323.047 where: short stacking energy: -160.048 Base-Backbone interact. energy: 2.052 local terms energy: -172.144247 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -441.502762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.502762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.502762 (E_RNA) where: Base-Base interactions energy: -261.216 where: short stacking energy: -139.571 Base-Backbone interact. energy: 0.057 local terms energy: -180.343714 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -416.575561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.575561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.575561 (E_RNA) where: Base-Base interactions energy: -237.694 where: short stacking energy: -133.345 Base-Backbone interact. energy: -2.778 local terms energy: -176.103119 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -327.948786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.948786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.948786 (E_RNA) where: Base-Base interactions energy: -186.139 where: short stacking energy: -98.972 Base-Backbone interact. energy: -0.687 local terms energy: -141.123088 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -10.688 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: 7 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -232.366744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.366744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.366744 (E_RNA) where: Base-Base interactions energy: -106.495 where: short stacking energy: -67.358 Base-Backbone interact. energy: -2.850 local terms energy: -123.021788 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: 4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -238.588087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.588087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.588087 (E_RNA) where: Base-Base interactions energy: -123.646 where: short stacking energy: -70.607 Base-Backbone interact. energy: -0.089 local terms energy: -114.853261 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -181.390774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.390774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.390774 (E_RNA) where: Base-Base interactions energy: -66.005 where: short stacking energy: -54.821 Base-Backbone interact. energy: -1.397 local terms energy: -113.988666 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -169.832389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.832389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.832389 (E_RNA) where: Base-Base interactions energy: -54.043 where: short stacking energy: -33.145 Base-Backbone interact. energy: 0.278 local terms energy: -116.068183 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -521.220188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.220188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.220188 (E_RNA) where: Base-Base interactions energy: -335.531 where: short stacking energy: -167.171 Base-Backbone interact. energy: 3.033 local terms energy: -188.722760 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -404.775063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.775063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.775063 (E_RNA) where: Base-Base interactions energy: -235.666 where: short stacking energy: -127.867 Base-Backbone interact. energy: 0.130 local terms energy: -169.238575 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -420.806535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.806535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.806535 (E_RNA) where: Base-Base interactions energy: -248.153 where: short stacking energy: -117.752 Base-Backbone interact. energy: -1.373 local terms energy: -171.280920 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -327.125417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.125417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.125417 (E_RNA) where: Base-Base interactions energy: -191.220 where: short stacking energy: -93.771 Base-Backbone interact. energy: -1.573 local terms energy: -134.332170 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -301.858483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.858483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.858483 (E_RNA) where: Base-Base interactions energy: -162.273 where: short stacking energy: -88.402 Base-Backbone interact. energy: 0.047 local terms energy: -139.632161 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -240.465264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.465264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.465264 (E_RNA) where: Base-Base interactions energy: -132.335 where: short stacking energy: -89.107 Base-Backbone interact. energy: 2.421 local terms energy: -110.551841 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -171.619791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.619791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.619791 (E_RNA) where: Base-Base interactions energy: -75.653 where: short stacking energy: -56.649 Base-Backbone interact. energy: -0.456 local terms energy: -95.510433 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: 6.252 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -165.739258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.739258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.739258 (E_RNA) where: Base-Base interactions energy: -58.119 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.417 local terms energy: -107.203424 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: 2.676 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -524.844314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.844314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.844314 (E_RNA) where: Base-Base interactions energy: -332.867 where: short stacking energy: -154.899 Base-Backbone interact. energy: 0.003 local terms energy: -191.979712 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -425.233399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.233399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.233399 (E_RNA) where: Base-Base interactions energy: -239.926 where: short stacking energy: -138.980 Base-Backbone interact. energy: 0.268 local terms energy: -185.575438 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -389.577216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.577216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.577216 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -132.551 Base-Backbone interact. energy: 0.654 local terms energy: -160.574372 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -25.544 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: 1 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -336.333981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.333981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.333981 (E_RNA) where: Base-Base interactions energy: -198.463 where: short stacking energy: -97.376 Base-Backbone interact. energy: -0.774 local terms energy: -137.097371 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -17.095 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: 7 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -279.768924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.768924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.768924 (E_RNA) where: Base-Base interactions energy: -156.385 where: short stacking energy: -94.542 Base-Backbone interact. energy: -1.691 local terms energy: -121.692253 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -254.547317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.547317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.547317 (E_RNA) where: Base-Base interactions energy: -134.613 where: short stacking energy: -82.735 Base-Backbone interact. energy: 1.210 local terms energy: -121.143971 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -18.591 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -150.090422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.090422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.090422 (E_RNA) where: Base-Base interactions energy: -44.313 where: short stacking energy: -37.009 Base-Backbone interact. energy: 1.914 local terms energy: -107.690758 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: 12.496 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -173.458076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.458076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.458076 (E_RNA) where: Base-Base interactions energy: -72.819 where: short stacking energy: -56.643 Base-Backbone interact. energy: 4.719 local terms energy: -105.357348 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -14.452 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -518.254426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.254426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.254426 (E_RNA) where: Base-Base interactions energy: -324.006 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.428 local terms energy: -193.820669 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -433.062194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.062194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.062194 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -139.377 Base-Backbone interact. energy: -1.771 local terms energy: -172.185748 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -367.780096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.780096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.780096 (E_RNA) where: Base-Base interactions energy: -211.675 where: short stacking energy: -104.656 Base-Backbone interact. energy: 0.148 local terms energy: -156.253219 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -358.289790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.289790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.289790 (E_RNA) where: Base-Base interactions energy: -212.820 where: short stacking energy: -112.319 Base-Backbone interact. energy: 2.184 local terms energy: -147.653415 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -19.037 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: 43 Temperature: 1.157143 Total energy: -258.106447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.106447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.106447 (E_RNA) where: Base-Base interactions energy: -135.853 where: short stacking energy: -75.217 Base-Backbone interact. energy: -1.427 local terms energy: -120.826132 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -273.138976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.138976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.138976 (E_RNA) where: Base-Base interactions energy: -130.574 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.584 local terms energy: -141.981383 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -174.893294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.893294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.893294 (E_RNA) where: Base-Base interactions energy: -58.436 where: short stacking energy: -47.089 Base-Backbone interact. energy: 0.046 local terms energy: -116.502517 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -22.840 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -146.346809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.346809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.346809 (E_RNA) where: Base-Base interactions energy: -59.555 where: short stacking energy: -52.518 Base-Backbone interact. energy: 1.299 local terms energy: -88.089940 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: 15.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -509.387334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.387334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.387334 (E_RNA) where: Base-Base interactions energy: -332.535 where: short stacking energy: -155.306 Base-Backbone interact. energy: 1.193 local terms energy: -178.044517 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -441.248896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.248896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.248896 (E_RNA) where: Base-Base interactions energy: -264.873 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.527 local terms energy: -175.848518 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -394.581789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.581789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.581789 (E_RNA) where: Base-Base interactions energy: -230.146 where: short stacking energy: -120.315 Base-Backbone interact. energy: 1.823 local terms energy: -166.258758 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -25.597 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -345.545774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.545774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.545774 (E_RNA) where: Base-Base interactions energy: -197.299 where: short stacking energy: -112.124 Base-Backbone interact. energy: -0.841 local terms energy: -147.405772 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -274.035731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.035731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.035731 (E_RNA) where: Base-Base interactions energy: -141.719 where: short stacking energy: -99.026 Base-Backbone interact. energy: -0.722 local terms energy: -131.594290 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -17.235 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -258.142208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.142208 (E_RNA) where: Base-Base interactions energy: -132.923 where: short stacking energy: -71.626 Base-Backbone interact. energy: -1.164 local terms energy: -124.054626 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: 1.224 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -173.547039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.547039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.547039 (E_RNA) where: Base-Base interactions energy: -59.195 where: short stacking energy: -49.186 Base-Backbone interact. energy: 0.152 local terms energy: -114.503989 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -156.037739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.037739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.037739 (E_RNA) where: Base-Base interactions energy: -58.789 where: short stacking energy: -59.989 Base-Backbone interact. energy: -0.458 local terms energy: -96.790092 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: 1.562 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: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -515.670970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.670970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.670970 (E_RNA) where: Base-Base interactions energy: -337.006 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.490 local terms energy: -178.175444 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -430.269604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.269604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.269604 (E_RNA) where: Base-Base interactions energy: -241.661 where: short stacking energy: -138.917 Base-Backbone interact. energy: -2.353 local terms energy: -186.256086 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -410.694180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.694180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.694180 (E_RNA) where: Base-Base interactions energy: -247.054 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.344 local terms energy: -163.295942 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -23.063 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -355.897901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.897901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.897901 (E_RNA) where: Base-Base interactions energy: -195.906 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.596 local terms energy: -159.396085 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -241.577420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.577420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.577420 (E_RNA) where: Base-Base interactions energy: -100.873 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.465 local terms energy: -140.239497 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -244.689133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.689133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.689133 (E_RNA) where: Base-Base interactions energy: -129.703 where: short stacking energy: -80.875 Base-Backbone interact. energy: 0.189 local terms energy: -115.175370 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -167.571838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.571838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.571838 (E_RNA) where: Base-Base interactions energy: -65.084 where: short stacking energy: -52.353 Base-Backbone interact. energy: 0.372 local terms energy: -102.859870 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: 5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -153.399005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.399005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.399005 (E_RNA) where: Base-Base interactions energy: -48.476 where: short stacking energy: -46.692 Base-Backbone interact. energy: 0.550 local terms energy: -105.473425 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: 1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -508.028342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.028342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.028342 (E_RNA) where: Base-Base interactions energy: -310.513 where: short stacking energy: -154.094 Base-Backbone interact. energy: -1.883 local terms energy: -195.632666 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -430.511242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.511242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.511242 (E_RNA) where: Base-Base interactions energy: -237.304 where: short stacking energy: -142.837 Base-Backbone interact. energy: -1.918 local terms energy: -191.289008 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -397.668584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.668584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.668584 (E_RNA) where: Base-Base interactions energy: -236.680 where: short stacking energy: -113.882 Base-Backbone interact. energy: -2.307 local terms energy: -158.681263 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -322.595675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.595675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.595675 (E_RNA) where: Base-Base interactions energy: -181.456 where: short stacking energy: -102.762 Base-Backbone interact. energy: 1.113 local terms energy: -142.252881 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -23.132 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: 2 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -266.658245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.658245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.658245 (E_RNA) where: Base-Base interactions energy: -129.976 where: short stacking energy: -75.874 Base-Backbone interact. energy: 1.656 local terms energy: -138.337609 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -223.957513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.957513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.957513 (E_RNA) where: Base-Base interactions energy: -90.358 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.315 local terms energy: -133.284730 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.795 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -180.735595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.735595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.735595 (E_RNA) where: Base-Base interactions energy: -73.952 where: short stacking energy: -67.222 Base-Backbone interact. energy: -0.269 local terms energy: -106.514859 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -183.238333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.238333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.238333 (E_RNA) where: Base-Base interactions energy: -66.499 where: short stacking energy: -51.084 Base-Backbone interact. energy: 0.616 local terms energy: -117.355780 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: 3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -493.872305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.872305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.872305 (E_RNA) where: Base-Base interactions energy: -300.681 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.408 local terms energy: -192.783260 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -36.112 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: 5 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -420.481226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.481226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.481226 (E_RNA) where: Base-Base interactions energy: -248.621 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.566 local terms energy: -171.294330 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -40.493 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -397.774817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.774817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.774817 (E_RNA) where: Base-Base interactions energy: -237.438 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.699 local terms energy: -159.638397 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -339.785872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.785872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.785872 (E_RNA) where: Base-Base interactions energy: -192.858 where: short stacking energy: -102.205 Base-Backbone interact. energy: -2.260 local terms energy: -144.667742 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -290.759473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.759473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.759473 (E_RNA) where: Base-Base interactions energy: -149.143 where: short stacking energy: -97.264 Base-Backbone interact. energy: -1.951 local terms energy: -139.665284 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -211.127111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.127111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.127111 (E_RNA) where: Base-Base interactions energy: -91.395 where: short stacking energy: -71.130 Base-Backbone interact. energy: -1.704 local terms energy: -118.028167 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -179.765957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.765957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.765957 (E_RNA) where: Base-Base interactions energy: -56.648 where: short stacking energy: -54.931 Base-Backbone interact. energy: -1.035 local terms energy: -122.083629 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -2.625 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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -163.437350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.437350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.437350 (E_RNA) where: Base-Base interactions energy: -67.753 where: short stacking energy: -52.333 Base-Backbone interact. energy: -0.504 local terms energy: -95.180531 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: 7.252 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: 48 Temperature: 0.900000 Total energy: -506.166178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.166178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.166178 (E_RNA) where: Base-Base interactions energy: -323.909 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.461 local terms energy: -181.795491 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -31.404 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: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -420.272347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.272347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.272347 (E_RNA) where: Base-Base interactions energy: -256.414 where: short stacking energy: -131.549 Base-Backbone interact. energy: -2.317 local terms energy: -161.541615 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -30.371 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: 8 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -388.874935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.874935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.874935 (E_RNA) where: Base-Base interactions energy: -234.768 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.535 local terms energy: -153.572014 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -31.530 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: 1 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -341.156683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.156683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.156683 (E_RNA) where: Base-Base interactions energy: -204.133 where: short stacking energy: -101.348 Base-Backbone interact. energy: -1.768 local terms energy: -135.255720 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.085 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: 2 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -274.272662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.272662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.272662 (E_RNA) where: Base-Base interactions energy: -138.170 where: short stacking energy: -80.328 Base-Backbone interact. energy: -1.371 local terms energy: -134.732129 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -5.615 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: 6 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -223.238856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.238856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.238856 (E_RNA) where: Base-Base interactions energy: -73.909 where: short stacking energy: -71.513 Base-Backbone interact. energy: 2.258 local terms energy: -151.587687 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -7.963 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: 7 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -195.440088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.440088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.440088 (E_RNA) where: Base-Base interactions energy: -85.401 where: short stacking energy: -61.298 Base-Backbone interact. energy: 0.216 local terms energy: -110.255118 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -155.640497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.640497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.640497 (E_RNA) where: Base-Base interactions energy: -46.711 where: short stacking energy: -42.433 Base-Backbone interact. energy: -0.406 local terms energy: -108.523089 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: 11.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -492.321311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.321311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.321311 (E_RNA) where: Base-Base interactions energy: -304.581 where: short stacking energy: -151.653 Base-Backbone interact. energy: 1.957 local terms energy: -189.696810 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -421.523305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.523305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.523305 (E_RNA) where: Base-Base interactions energy: -256.760 where: short stacking energy: -145.169 Base-Backbone interact. energy: 0.542 local terms energy: -165.304958 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -30.045 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: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -379.261013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.261013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.261013 (E_RNA) where: Base-Base interactions energy: -212.755 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.131 local terms energy: -166.374639 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -354.575732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.575732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.575732 (E_RNA) where: Base-Base interactions energy: -215.547 where: short stacking energy: -120.541 Base-Backbone interact. energy: -0.879 local terms energy: -138.149850 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.453 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: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -320.555118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.555118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.555118 (E_RNA) where: Base-Base interactions energy: -172.941 where: short stacking energy: -109.243 Base-Backbone interact. energy: 0.977 local terms energy: -148.591006 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -217.218068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.218068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.218068 (E_RNA) where: Base-Base interactions energy: -77.425 where: short stacking energy: -70.610 Base-Backbone interact. energy: -0.352 local terms energy: -139.441034 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -21.144 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: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -197.406534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.406534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.406534 (E_RNA) where: Base-Base interactions energy: -88.828 where: short stacking energy: -57.452 Base-Backbone interact. energy: -0.292 local terms energy: -108.286521 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -16.552 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: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -152.754515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.754515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.754515 (E_RNA) where: Base-Base interactions energy: -44.585 where: short stacking energy: -38.963 Base-Backbone interact. energy: -0.573 local terms energy: -107.596540 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: 5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -511.058959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.058959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.058959 (E_RNA) where: Base-Base interactions energy: -320.970 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.055 local terms energy: -190.034342 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -436.300123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.300123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.300123 (E_RNA) where: Base-Base interactions energy: -266.316 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.986 local terms energy: -168.997379 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -29.031 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -399.655527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.655527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.655527 (E_RNA) where: Base-Base interactions energy: -229.291 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.449 local terms energy: -169.916213 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -346.901585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.901585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.901585 (E_RNA) where: Base-Base interactions energy: -217.888 where: short stacking energy: -108.928 Base-Backbone interact. energy: -0.364 local terms energy: -128.648904 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -278.948303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.948303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.948303 (E_RNA) where: Base-Base interactions energy: -158.204 where: short stacking energy: -69.716 Base-Backbone interact. energy: -1.563 local terms energy: -119.181754 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -194.938809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.938809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.938809 (E_RNA) where: Base-Base interactions energy: -89.421 where: short stacking energy: -85.043 Base-Backbone interact. energy: -1.933 local terms energy: -103.585072 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -172.130359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.130359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.130359 (E_RNA) where: Base-Base interactions energy: -52.886 where: short stacking energy: -45.142 Base-Backbone interact. energy: 1.567 local terms energy: -120.811783 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -0.938 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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -177.453262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.453262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.453262 (E_RNA) where: Base-Base interactions energy: -74.901 where: short stacking energy: -57.207 Base-Backbone interact. energy: 1.629 local terms energy: -104.180652 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: 4.306 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: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -511.436523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.436523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.436523 (E_RNA) where: Base-Base interactions energy: -323.043 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.897 local terms energy: -187.495984 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -439.616248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.616248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.616248 (E_RNA) where: Base-Base interactions energy: -274.308 where: short stacking energy: -139.286 Base-Backbone interact. energy: 1.691 local terms energy: -166.998641 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -407.470552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.470552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.470552 (E_RNA) where: Base-Base interactions energy: -227.173 where: short stacking energy: -146.766 Base-Backbone interact. energy: -2.564 local terms energy: -177.733600 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -327.499660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.499660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.499660 (E_RNA) where: Base-Base interactions energy: -190.950 where: short stacking energy: -112.652 Base-Backbone interact. energy: 3.746 local terms energy: -140.294930 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -21.726 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: 2 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -276.753650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.753650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.753650 (E_RNA) where: Base-Base interactions energy: -150.533 where: short stacking energy: -64.712 Base-Backbone interact. energy: -0.033 local terms energy: -126.187783 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -25.166 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: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -213.423062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.423062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.423062 (E_RNA) where: Base-Base interactions energy: -98.058 where: short stacking energy: -86.562 Base-Backbone interact. energy: -0.462 local terms energy: -114.902648 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -181.051367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.051367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.051367 (E_RNA) where: Base-Base interactions energy: -57.847 where: short stacking energy: -56.960 Base-Backbone interact. energy: -0.467 local terms energy: -122.737311 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -13.829 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: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -159.083495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.083495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.083495 (E_RNA) where: Base-Base interactions energy: -47.736 where: short stacking energy: -43.493 Base-Backbone interact. energy: 1.233 local terms energy: -112.579694 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -21.059 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: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -502.034544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.034544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.034544 (E_RNA) where: Base-Base interactions energy: -343.064 where: short stacking energy: -142.448 Base-Backbone interact. energy: 3.469 local terms energy: -162.439957 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -427.237742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.237742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237742 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.337 local terms energy: -164.171124 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -402.325261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.325261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.325261 (E_RNA) where: Base-Base interactions energy: -225.774 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.396 local terms energy: -176.156091 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -354.817729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.817729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.817729 (E_RNA) where: Base-Base interactions energy: -207.765 where: short stacking energy: -94.598 Base-Backbone interact. energy: -0.026 local terms energy: -147.027061 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -24.951 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -307.254783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.254783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.254783 (E_RNA) where: Base-Base interactions energy: -177.889 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.348 local terms energy: -129.017689 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -202.883731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.883731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.883731 (E_RNA) where: Base-Base interactions energy: -76.902 where: short stacking energy: -61.142 Base-Backbone interact. energy: -0.531 local terms energy: -125.450736 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -196.692863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.692863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.692863 (E_RNA) where: Base-Base interactions energy: -80.976 where: short stacking energy: -76.779 Base-Backbone interact. energy: 0.710 local terms energy: -116.426291 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -15.178 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -171.879311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.879311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.879311 (E_RNA) where: Base-Base interactions energy: -57.054 where: short stacking energy: -43.924 Base-Backbone interact. energy: -0.808 local terms energy: -114.016921 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -13.827 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: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -494.546302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.546302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.546302 (E_RNA) where: Base-Base interactions energy: -323.330 where: short stacking energy: -133.590 Base-Backbone interact. energy: -1.291 local terms energy: -169.925066 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -423.503309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.503309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.503309 (E_RNA) where: Base-Base interactions energy: -249.913 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.320 local terms energy: -173.269991 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -414.037631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.037631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.037631 (E_RNA) where: Base-Base interactions energy: -257.335 where: short stacking energy: -121.560 Base-Backbone interact. energy: -1.293 local terms energy: -155.409237 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -356.674879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.674879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.674879 (E_RNA) where: Base-Base interactions energy: -199.268 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.059 local terms energy: -157.347703 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -292.242251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.242251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.242251 (E_RNA) where: Base-Base interactions energy: -164.085 where: short stacking energy: -79.194 Base-Backbone interact. energy: 0.138 local terms energy: -128.295322 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -5.114 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: 6 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -189.316943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.316943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.316943 (E_RNA) where: Base-Base interactions energy: -76.692 where: short stacking energy: -70.401 Base-Backbone interact. energy: -0.779 local terms energy: -111.845806 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -182.576548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.576548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.576548 (E_RNA) where: Base-Base interactions energy: -81.842 where: short stacking energy: -59.468 Base-Backbone interact. energy: -1.553 local terms energy: -99.181017 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -9.763 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: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -155.464219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.464219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.464219 (E_RNA) where: Base-Base interactions energy: -60.174 where: short stacking energy: -52.892 Base-Backbone interact. energy: 3.773 local terms energy: -99.062448 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: 5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -497.430275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.430275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.430275 (E_RNA) where: Base-Base interactions energy: -316.978 where: short stacking energy: -145.680 Base-Backbone interact. energy: -1.396 local terms energy: -179.056750 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -436.089912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.089912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.089912 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -138.696 Base-Backbone interact. energy: 0.263 local terms energy: -181.724295 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -31.899 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: 5 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -449.503498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.503498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.503498 (E_RNA) where: Base-Base interactions energy: -290.579 where: short stacking energy: -146.558 Base-Backbone interact. energy: 0.310 local terms energy: -159.234813 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -28.936 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -350.556775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.556775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.556775 (E_RNA) where: Base-Base interactions energy: -199.131 where: short stacking energy: -84.259 Base-Backbone interact. energy: -0.487 local terms energy: -150.939185 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -287.968268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.968268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.968268 (E_RNA) where: Base-Base interactions energy: -154.595 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.682 local terms energy: -132.691791 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -6.528 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: 6 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -206.003794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.003794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.003794 (E_RNA) where: Base-Base interactions energy: -79.318 where: short stacking energy: -71.428 Base-Backbone interact. energy: 1.067 local terms energy: -127.752797 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -185.319702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.319702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.319702 (E_RNA) where: Base-Base interactions energy: -66.758 where: short stacking energy: -63.008 Base-Backbone interact. energy: 1.590 local terms energy: -120.152432 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -7.543 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: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -154.376369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.376369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.376369 (E_RNA) where: Base-Base interactions energy: -44.128 where: short stacking energy: -35.238 Base-Backbone interact. energy: 0.883 local terms energy: -111.132104 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -520.042350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.042350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.042350 (E_RNA) where: Base-Base interactions energy: -339.599 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.353 local terms energy: -180.090059 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -457.170378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.170378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.170378 (E_RNA) where: Base-Base interactions energy: -284.610 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.712 local terms energy: -171.848370 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -32.594 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: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -440.265990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.265990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.265990 (E_RNA) where: Base-Base interactions energy: -262.246 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.395 local terms energy: -177.625343 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -300.520577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.520577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.520577 (E_RNA) where: Base-Base interactions energy: -172.389 where: short stacking energy: -84.472 Base-Backbone interact. energy: -1.702 local terms energy: -126.429540 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -305.596541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.596541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.596541 (E_RNA) where: Base-Base interactions energy: -159.586 where: short stacking energy: -83.358 Base-Backbone interact. energy: -1.770 local terms energy: -144.239804 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -11.803 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -191.433061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.433061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.433061 (E_RNA) where: Base-Base interactions energy: -84.275 where: short stacking energy: -62.114 Base-Backbone interact. energy: 1.784 local terms energy: -108.942259 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.473 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: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -176.398591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.398591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.398591 (E_RNA) where: Base-Base interactions energy: -65.023 where: short stacking energy: -61.639 Base-Backbone interact. energy: -1.232 local terms energy: -110.144127 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -171.323209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.323209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.323209 (E_RNA) where: Base-Base interactions energy: -64.462 where: short stacking energy: -56.858 Base-Backbone interact. energy: -0.728 local terms energy: -106.133828 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: 6.469 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: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -513.227399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.227399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.227399 (E_RNA) where: Base-Base interactions energy: -340.503 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.411 local terms energy: -172.313358 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -475.770346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.770346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.770346 (E_RNA) where: Base-Base interactions energy: -299.779 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.507 local terms energy: -175.484296 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -392.204388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.204388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.204388 (E_RNA) where: Base-Base interactions energy: -218.826 where: short stacking energy: -123.333 Base-Backbone interact. energy: -1.012 local terms energy: -172.366795 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -269.245505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.245505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.245505 (E_RNA) where: Base-Base interactions energy: -142.096 where: short stacking energy: -67.740 Base-Backbone interact. energy: -0.577 local terms energy: -126.572348 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -24.584 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -324.442363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.442363 (E_RNA) where: Base-Base interactions energy: -186.926 where: short stacking energy: -100.718 Base-Backbone interact. energy: -0.167 local terms energy: -137.349575 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -196.630653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.630653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.630653 (E_RNA) where: Base-Base interactions energy: -69.389 where: short stacking energy: -45.687 Base-Backbone interact. energy: -0.934 local terms energy: -126.308154 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: 11.367 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: 56 Temperature: 1.285714 Total energy: -184.290381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.290381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.290381 (E_RNA) where: Base-Base interactions energy: -64.682 where: short stacking energy: -60.288 Base-Backbone interact. energy: -1.585 local terms energy: -118.024085 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -20.977 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -168.975253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.975253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.975253 (E_RNA) where: Base-Base interactions energy: -57.249 where: short stacking energy: -48.437 Base-Backbone interact. energy: 0.694 local terms energy: -112.420163 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: 6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -490.885889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.885889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.885889 (E_RNA) where: Base-Base interactions energy: -314.718 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.656 local terms energy: -175.511268 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -29.374 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: 5 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -464.664214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.664214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.664214 (E_RNA) where: Base-Base interactions energy: -301.715 where: short stacking energy: -142.742 Base-Backbone interact. energy: -0.576 local terms energy: -162.372946 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -389.547231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.547231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.547231 (E_RNA) where: Base-Base interactions energy: -217.402 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.514 local terms energy: -171.631681 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -323.128039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.128039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.128039 (E_RNA) where: Base-Base interactions energy: -174.142 where: short stacking energy: -85.088 Base-Backbone interact. energy: -1.510 local terms energy: -147.476866 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -5.600 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: 1 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -332.223185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.223185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.223185 (E_RNA) where: Base-Base interactions energy: -180.910 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.113 local terms energy: -151.200227 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -213.845110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.845110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.845110 (E_RNA) where: Base-Base interactions energy: -91.306 where: short stacking energy: -67.777 Base-Backbone interact. energy: -0.458 local terms energy: -122.081093 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -6.360 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: 6 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -180.377128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.377128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.377128 (E_RNA) where: Base-Base interactions energy: -68.243 where: short stacking energy: -54.080 Base-Backbone interact. energy: -2.323 local terms energy: -109.810748 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: 10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -176.995838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.995838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.995838 (E_RNA) where: Base-Base interactions energy: -55.470 where: short stacking energy: -40.359 Base-Backbone interact. energy: -0.672 local terms energy: -120.853766 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: 1.622 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -499.295982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.295982 (E_RNA) where: Base-Base interactions energy: -329.145 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.741 local terms energy: -169.410854 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -23.223 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: 5 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -461.482681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.482681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.482681 (E_RNA) where: Base-Base interactions energy: -290.538 where: short stacking energy: -140.962 Base-Backbone interact. energy: -0.054 local terms energy: -170.891016 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -35.877 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: 8 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -383.086585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.086585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.086585 (E_RNA) where: Base-Base interactions energy: -211.802 where: short stacking energy: -129.396 Base-Backbone interact. energy: 0.190 local terms energy: -171.474484 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -29.203 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: 2 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -309.700901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.700901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.700901 (E_RNA) where: Base-Base interactions energy: -185.151 where: short stacking energy: -94.343 Base-Backbone interact. energy: -0.956 local terms energy: -123.594790 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -18.691 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: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -317.886837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.886837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.886837 (E_RNA) where: Base-Base interactions energy: -180.229 where: short stacking energy: -104.063 Base-Backbone interact. energy: -0.582 local terms energy: -137.076348 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -237.881523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.881523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.881523 (E_RNA) where: Base-Base interactions energy: -120.595 where: short stacking energy: -92.466 Base-Backbone interact. energy: 1.699 local terms energy: -118.985547 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -213.668101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.668101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.668101 (E_RNA) where: Base-Base interactions energy: -92.230 where: short stacking energy: -69.723 Base-Backbone interact. energy: -1.313 local terms energy: -120.125041 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -181.778460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.778460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.778460 (E_RNA) where: Base-Base interactions energy: -78.792 where: short stacking energy: -60.768 Base-Backbone interact. energy: -0.149 local terms energy: -102.837810 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: 2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -510.551527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.551527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.551527 (E_RNA) where: Base-Base interactions energy: -324.826 where: short stacking energy: -153.788 Base-Backbone interact. energy: -1.252 local terms energy: -184.473463 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -485.596387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.596387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.596387 (E_RNA) where: Base-Base interactions energy: -309.155 where: short stacking energy: -165.757 Base-Backbone interact. energy: -1.426 local terms energy: -175.015540 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -29.978 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: 8 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -394.222212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.222212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.222212 (E_RNA) where: Base-Base interactions energy: -225.409 where: short stacking energy: -123.890 Base-Backbone interact. energy: 0.614 local terms energy: -169.427636 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -28.982 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: 2 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -330.555697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.555697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555697 (E_RNA) where: Base-Base interactions energy: -176.654 where: short stacking energy: -103.528 Base-Backbone interact. energy: 0.067 local terms energy: -153.968950 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -320.474591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.474591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.474591 (E_RNA) where: Base-Base interactions energy: -168.454 where: short stacking energy: -84.383 Base-Backbone interact. energy: -0.208 local terms energy: -151.811842 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -24.896 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -234.456179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.456179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.456179 (E_RNA) where: Base-Base interactions energy: -113.062 where: short stacking energy: -74.772 Base-Backbone interact. energy: -0.565 local terms energy: -120.829623 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -22.055 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -178.398494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.398494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.398494 (E_RNA) where: Base-Base interactions energy: -64.312 where: short stacking energy: -44.328 Base-Backbone interact. energy: 2.612 local terms energy: -116.698832 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -13.602 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: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -179.157814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.157814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.157814 (E_RNA) where: Base-Base interactions energy: -70.172 where: short stacking energy: -54.052 Base-Backbone interact. energy: -0.923 local terms energy: -108.062652 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: 4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -513.134441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.134441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.134441 (E_RNA) where: Base-Base interactions energy: -327.678 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.943 local terms energy: -184.513323 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -453.190276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.190276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.190276 (E_RNA) where: Base-Base interactions energy: -282.702 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.053 local terms energy: -170.435889 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -32.429 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: 8 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -392.720172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.720172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.720172 (E_RNA) where: Base-Base interactions energy: -224.939 where: short stacking energy: -118.554 Base-Backbone interact. energy: -1.034 local terms energy: -166.747363 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -322.995421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.995421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.995421 (E_RNA) where: Base-Base interactions energy: -172.418 where: short stacking energy: -97.961 Base-Backbone interact. energy: -1.462 local terms energy: -149.115446 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -304.261642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.261642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.261642 (E_RNA) where: Base-Base interactions energy: -174.997 where: short stacking energy: -115.199 Base-Backbone interact. energy: -0.447 local terms energy: -128.817833 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -10.430 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -250.270162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.270162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.270162 (E_RNA) where: Base-Base interactions energy: -106.379 where: short stacking energy: -66.159 Base-Backbone interact. energy: -0.962 local terms energy: -142.929472 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -203.223874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.223874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.223874 (E_RNA) where: Base-Base interactions energy: -79.219 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.720 local terms energy: -123.285217 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -154.308212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.308212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.308212 (E_RNA) where: Base-Base interactions energy: -53.484 where: short stacking energy: -38.657 Base-Backbone interact. energy: -0.755 local terms energy: -100.069729 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: 4.975 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -526.619562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.619562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619562 (E_RNA) where: Base-Base interactions energy: -336.307 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.151 local terms energy: -190.161389 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -35.114 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: 5 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -433.023499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.023499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.023499 (E_RNA) where: Base-Base interactions energy: -265.609 where: short stacking energy: -126.254 Base-Backbone interact. energy: -0.051 local terms energy: -167.363244 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -31.224 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -343.794879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.794879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.794879 (E_RNA) where: Base-Base interactions energy: -191.771 where: short stacking energy: -117.495 Base-Backbone interact. energy: -1.705 local terms energy: -150.318323 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -330.039350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.039350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.039350 (E_RNA) where: Base-Base interactions energy: -173.158 where: short stacking energy: -110.540 Base-Backbone interact. energy: -1.864 local terms energy: -155.018171 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -17.184 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: 1 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -276.481915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.481915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.481915 (E_RNA) where: Base-Base interactions energy: -140.137 where: short stacking energy: -83.578 Base-Backbone interact. energy: 0.350 local terms energy: -136.695483 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -247.508173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.508173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.508173 (E_RNA) where: Base-Base interactions energy: -121.813 where: short stacking energy: -84.487 Base-Backbone interact. energy: -0.566 local terms energy: -125.129170 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -23.947 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: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -185.077600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.077600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.077600 (E_RNA) where: Base-Base interactions energy: -80.943 where: short stacking energy: -58.266 Base-Backbone interact. energy: 6.387 local terms energy: -110.521003 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: 3.714 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: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -144.252375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.252375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.252375 (E_RNA) where: Base-Base interactions energy: -48.626 where: short stacking energy: -32.916 Base-Backbone interact. energy: -1.361 local terms energy: -94.265665 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: 8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -511.313438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.313438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.313438 (E_RNA) where: Base-Base interactions energy: -326.111 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.331 local terms energy: -184.871915 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -31.851 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: 5 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -443.685603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.685603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.685603 (E_RNA) where: Base-Base interactions energy: -271.368 where: short stacking energy: -128.715 Base-Backbone interact. energy: -0.545 local terms energy: -171.772152 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -354.034299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.034299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.034299 (E_RNA) where: Base-Base interactions energy: -206.794 where: short stacking energy: -105.356 Base-Backbone interact. energy: -2.174 local terms energy: -145.066231 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -13.110 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: 2 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -339.033541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.033541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.033541 (E_RNA) where: Base-Base interactions energy: -201.861 where: short stacking energy: -109.070 Base-Backbone interact. energy: -0.721 local terms energy: -136.451264 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -260.648420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.648420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.648420 (E_RNA) where: Base-Base interactions energy: -117.776 where: short stacking energy: -87.558 Base-Backbone interact. energy: -1.136 local terms energy: -141.736457 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -220.106202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.106202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.106202 (E_RNA) where: Base-Base interactions energy: -96.502 where: short stacking energy: -62.560 Base-Backbone interact. energy: -0.500 local terms energy: -123.104269 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: 2.882 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: 6 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -179.570992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.570992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.570992 (E_RNA) where: Base-Base interactions energy: -72.370 where: short stacking energy: -52.711 Base-Backbone interact. energy: -1.230 local terms energy: -105.971411 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: 11.665 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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -148.780252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.780252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.780252 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -38.945 Base-Backbone interact. energy: -0.539 local terms energy: -107.947805 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -19.030 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -479.864784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.864784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.864784 (E_RNA) where: Base-Base interactions energy: -305.495 where: short stacking energy: -145.357 Base-Backbone interact. energy: 0.482 local terms energy: -174.851620 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -451.046791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.046791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.046791 (E_RNA) where: Base-Base interactions energy: -274.857 where: short stacking energy: -140.625 Base-Backbone interact. energy: -0.232 local terms energy: -175.957864 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -37.301 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: 8 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -349.256151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.256151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.256151 (E_RNA) where: Base-Base interactions energy: -189.195 where: short stacking energy: -87.963 Base-Backbone interact. energy: -1.035 local terms energy: -159.025899 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -5.888 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: 2 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -355.952055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.952055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.952055 (E_RNA) where: Base-Base interactions energy: -204.934 where: short stacking energy: -92.647 Base-Backbone interact. energy: -0.681 local terms energy: -150.337918 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -269.232631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.232631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.232631 (E_RNA) where: Base-Base interactions energy: -132.082 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.611 local terms energy: -136.539607 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -229.919702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.919702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.919702 (E_RNA) where: Base-Base interactions energy: -108.256 where: short stacking energy: -67.625 Base-Backbone interact. energy: -0.860 local terms energy: -120.803936 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -203.824801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.824801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.824801 (E_RNA) where: Base-Base interactions energy: -96.318 where: short stacking energy: -74.392 Base-Backbone interact. energy: -0.300 local terms energy: -107.207207 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -176.703797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.703797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.703797 (E_RNA) where: Base-Base interactions energy: -58.483 where: short stacking energy: -54.599 Base-Backbone interact. energy: -0.672 local terms energy: -117.548793 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -473.706914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.706914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.706914 (E_RNA) where: Base-Base interactions energy: -290.590 where: short stacking energy: -140.114 Base-Backbone interact. energy: -2.099 local terms energy: -181.018173 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -475.792897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.792897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.792897 (E_RNA) where: Base-Base interactions energy: -307.266 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.075 local terms energy: -168.451853 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -378.322349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.322349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.322349 (E_RNA) where: Base-Base interactions energy: -219.490 where: short stacking energy: -106.353 Base-Backbone interact. energy: -0.968 local terms energy: -157.864127 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -371.597910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.597910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.597910 (E_RNA) where: Base-Base interactions energy: -216.133 where: short stacking energy: -111.265 Base-Backbone interact. energy: -0.630 local terms energy: -154.834972 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -309.894865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.894865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.894865 (E_RNA) where: Base-Base interactions energy: -176.837 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.460 local terms energy: -132.597826 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -5.503 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -215.761718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.761718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.761718 (E_RNA) where: Base-Base interactions energy: -95.891 where: short stacking energy: -47.533 Base-Backbone interact. energy: -2.251 local terms energy: -117.619571 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -19.713 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: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -202.961768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.961768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.961768 (E_RNA) where: Base-Base interactions energy: -88.982 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.714 local terms energy: -113.265720 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -142.422285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.422285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.422285 (E_RNA) where: Base-Base interactions energy: -35.956 where: short stacking energy: -24.717 Base-Backbone interact. energy: 2.136 local terms energy: -108.602422 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -12.450 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -468.350590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.350590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.350590 (E_RNA) where: Base-Base interactions energy: -301.316 where: short stacking energy: -145.736 Base-Backbone interact. energy: 1.709 local terms energy: -168.743423 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -448.752644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.752644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.752644 (E_RNA) where: Base-Base interactions energy: -288.219 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.658 local terms energy: -159.875240 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -374.982904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.982904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.982904 (E_RNA) where: Base-Base interactions energy: -229.348 where: short stacking energy: -124.332 Base-Backbone interact. energy: 0.615 local terms energy: -146.249549 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -343.844520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.844520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.844520 (E_RNA) where: Base-Base interactions energy: -192.047 where: short stacking energy: -91.747 Base-Backbone interact. energy: -0.376 local terms energy: -151.422294 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -27.529 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: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -336.778612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.778612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.778612 (E_RNA) where: Base-Base interactions energy: -201.336 where: short stacking energy: -91.226 Base-Backbone interact. energy: -0.891 local terms energy: -134.551120 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.893 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: 6 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -227.575189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.575189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.575189 (E_RNA) where: Base-Base interactions energy: -81.059 where: short stacking energy: -78.836 Base-Backbone interact. energy: 0.085 local terms energy: -146.601184 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -223.939379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.939379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.939379 (E_RNA) where: Base-Base interactions energy: -139.123 where: short stacking energy: -47.165 Base-Backbone interact. energy: -1.066 local terms energy: -83.750495 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.732 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: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -165.339134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.339134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.339134 (E_RNA) where: Base-Base interactions energy: -57.152 where: short stacking energy: -55.459 Base-Backbone interact. energy: -0.952 local terms energy: -107.235105 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: 7.512 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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -469.813055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.813055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.813055 (E_RNA) where: Base-Base interactions energy: -310.493 where: short stacking energy: -139.897 Base-Backbone interact. energy: 0.041 local terms energy: -159.361508 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -21.325 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: 5 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -458.214875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.214875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.214875 (E_RNA) where: Base-Base interactions energy: -288.496 where: short stacking energy: -128.599 Base-Backbone interact. energy: -2.987 local terms energy: -166.732040 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -29.563 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: 1 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -348.224167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.224167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.224167 (E_RNA) where: Base-Base interactions energy: -203.253 where: short stacking energy: -95.648 Base-Backbone interact. energy: -0.768 local terms energy: -144.202691 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -356.921906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.921906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.921906 (E_RNA) where: Base-Base interactions energy: -205.737 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.372 local terms energy: -150.813330 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -340.257149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.257149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.257149 (E_RNA) where: Base-Base interactions energy: -215.824 where: short stacking energy: -105.242 Base-Backbone interact. energy: 1.323 local terms energy: -125.755920 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -15.202 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: 6 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -202.662658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.662658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.662658 (E_RNA) where: Base-Base interactions energy: -68.082 where: short stacking energy: -58.834 Base-Backbone interact. energy: 1.729 local terms energy: -136.308922 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -4.371 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -224.182984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182984 (E_RNA) where: Base-Base interactions energy: -110.370 where: short stacking energy: -74.055 Base-Backbone interact. energy: -1.336 local terms energy: -112.477285 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: 5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -166.360325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.360325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.360325 (E_RNA) where: Base-Base interactions energy: -63.458 where: short stacking energy: -49.274 Base-Backbone interact. energy: 0.725 local terms energy: -103.627997 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -492.144264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.144264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.144264 (E_RNA) where: Base-Base interactions energy: -318.959 where: short stacking energy: -142.889 Base-Backbone interact. energy: 0.353 local terms energy: -173.537572 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -486.788301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.788301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.788301 (E_RNA) where: Base-Base interactions energy: -316.879 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.914 local terms energy: -168.995054 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -380.454598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.454598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.454598 (E_RNA) where: Base-Base interactions energy: -236.971 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.729 local terms energy: -142.754131 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -12.884 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: 2 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -378.990189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.990189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.990189 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -115.524 Base-Backbone interact. energy: 1.994 local terms energy: -145.504606 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -13.254 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: 8 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -332.091647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.091647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.091647 (E_RNA) where: Base-Base interactions energy: -194.008 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.032 local terms energy: -138.052091 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -6.003 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: 6 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -212.700724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.700724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.700724 (E_RNA) where: Base-Base interactions energy: -88.161 where: short stacking energy: -73.732 Base-Backbone interact. energy: -0.286 local terms energy: -124.253169 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -9.868 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: 4 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -189.183055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.183055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.183055 (E_RNA) where: Base-Base interactions energy: -73.258 where: short stacking energy: -47.105 Base-Backbone interact. energy: 1.227 local terms energy: -117.151579 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: 1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -158.967899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.967899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.967899 (E_RNA) where: Base-Base interactions energy: -49.291 where: short stacking energy: -46.558 Base-Backbone interact. energy: -1.317 local terms energy: -108.360222 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -513.161198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.161198 (E_RNA) where: Base-Base interactions energy: -324.353 where: short stacking energy: -150.706 Base-Backbone interact. energy: -1.355 local terms energy: -187.453507 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -468.641175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.641175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.641175 (E_RNA) where: Base-Base interactions energy: -296.475 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.113 local terms energy: -172.052802 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -25.910 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: 2 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -400.896472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.896472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.896472 (E_RNA) where: Base-Base interactions energy: -242.506 where: short stacking energy: -114.052 Base-Backbone interact. energy: 1.083 local terms energy: -159.473397 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -378.076340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.076340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.076340 (E_RNA) where: Base-Base interactions energy: -237.710 where: short stacking energy: -122.406 Base-Backbone interact. energy: 1.647 local terms energy: -142.013937 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -349.934306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.934306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.934306 (E_RNA) where: Base-Base interactions energy: -209.749 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.913 local terms energy: -139.271924 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -17.359 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: 6 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -224.483586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.483586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.483586 (E_RNA) where: Base-Base interactions energy: -96.917 where: short stacking energy: -79.431 Base-Backbone interact. energy: -0.725 local terms energy: -126.841978 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -199.877026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.877026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.877026 (E_RNA) where: Base-Base interactions energy: -86.078 where: short stacking energy: -49.868 Base-Backbone interact. energy: 1.013 local terms energy: -114.812173 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -20.113 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: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -166.030864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.030864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.030864 (E_RNA) where: Base-Base interactions energy: -58.386 where: short stacking energy: -42.235 Base-Backbone interact. energy: -0.707 local terms energy: -106.937949 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -13.430 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -490.733127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.733127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.733127 (E_RNA) where: Base-Base interactions energy: -317.465 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.229 local terms energy: -173.039853 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -34.903 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: 5 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -445.817036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.817036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.817036 (E_RNA) where: Base-Base interactions energy: -284.762 where: short stacking energy: -134.018 Base-Backbone interact. energy: -2.618 local terms energy: -158.437551 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -409.453443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.453443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.453443 (E_RNA) where: Base-Base interactions energy: -255.476 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.233 local terms energy: -153.744532 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -21.764 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: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -324.475893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.475893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.475893 (E_RNA) where: Base-Base interactions energy: -192.817 where: short stacking energy: -93.728 Base-Backbone interact. energy: 0.564 local terms energy: -132.223261 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -11.579 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -363.154749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.154749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.154749 (E_RNA) where: Base-Base interactions energy: -208.388 where: short stacking energy: -107.597 Base-Backbone interact. energy: -2.066 local terms energy: -152.700587 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -202.818802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.818802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.818802 (E_RNA) where: Base-Base interactions energy: -88.550 where: short stacking energy: -51.197 Base-Backbone interact. energy: -1.430 local terms energy: -112.838718 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -10.674 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: 4 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -188.250969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.250969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.250969 (E_RNA) where: Base-Base interactions energy: -86.316 where: short stacking energy: -53.435 Base-Backbone interact. energy: 0.145 local terms energy: -102.079899 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -155.620852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.620852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.620852 (E_RNA) where: Base-Base interactions energy: -49.425 where: short stacking energy: -46.500 Base-Backbone interact. energy: 0.001 local terms energy: -106.196520 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -21.176 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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -497.646997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.646997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646997 (E_RNA) where: Base-Base interactions energy: -326.118 where: short stacking energy: -141.442 Base-Backbone interact. energy: 0.144 local terms energy: -171.673294 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -477.345496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.345496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345496 (E_RNA) where: Base-Base interactions energy: -299.961 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.106 local terms energy: -177.278940 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -393.516247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.516247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.516247 (E_RNA) where: Base-Base interactions energy: -233.196 where: short stacking energy: -105.016 Base-Backbone interact. energy: -1.075 local terms energy: -159.245038 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -27.840 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: 8 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -327.683888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.683888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.683888 (E_RNA) where: Base-Base interactions energy: -186.164 where: short stacking energy: -103.862 Base-Backbone interact. energy: 1.661 local terms energy: -143.181289 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -16.552 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: 1 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -363.642952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.642952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.642952 (E_RNA) where: Base-Base interactions energy: -214.825 where: short stacking energy: -102.088 Base-Backbone interact. energy: 0.914 local terms energy: -149.731798 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -211.367196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.367196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.367196 (E_RNA) where: Base-Base interactions energy: -95.307 where: short stacking energy: -73.810 Base-Backbone interact. energy: -0.849 local terms energy: -115.211398 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -17.221 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -190.800550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.800550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.800550 (E_RNA) where: Base-Base interactions energy: -65.503 where: short stacking energy: -40.274 Base-Backbone interact. energy: -1.736 local terms energy: -123.561653 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: 4.943 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: 70 Temperature: 1.350000 Total energy: -173.939547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.939547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.939547 (E_RNA) where: Base-Base interactions energy: -44.602 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.698 local terms energy: -128.640401 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: 6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -457.508820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.508820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.508820 (E_RNA) where: Base-Base interactions energy: -281.271 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.991 local terms energy: -175.247292 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -474.267614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.267614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.267614 (E_RNA) where: Base-Base interactions energy: -303.123 where: short stacking energy: -125.091 Base-Backbone interact. energy: -2.127 local terms energy: -169.017858 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -391.615651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.615651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.615651 (E_RNA) where: Base-Base interactions energy: -240.055 where: short stacking energy: -111.571 Base-Backbone interact. energy: -1.141 local terms energy: -150.419771 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -17.152 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: 1 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -384.556018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.556018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.556018 (E_RNA) where: Base-Base interactions energy: -228.320 where: short stacking energy: -115.955 Base-Backbone interact. energy: -0.977 local terms energy: -155.259483 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -24.947 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: 8 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -301.849846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.849846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.849846 (E_RNA) where: Base-Base interactions energy: -170.115 where: short stacking energy: -93.805 Base-Backbone interact. energy: -1.460 local terms energy: -130.275237 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -238.954886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.954886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.954886 (E_RNA) where: Base-Base interactions energy: -118.250 where: short stacking energy: -90.911 Base-Backbone interact. energy: -1.241 local terms energy: -119.464443 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -199.615534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.615534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.615534 (E_RNA) where: Base-Base interactions energy: -82.099 where: short stacking energy: -52.104 Base-Backbone interact. energy: -2.061 local terms energy: -115.456062 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: 7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -157.748686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.748686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.748686 (E_RNA) where: Base-Base interactions energy: -53.116 where: short stacking energy: -47.292 Base-Backbone interact. energy: -0.620 local terms energy: -104.011803 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: 7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -499.440319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.440319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.440319 (E_RNA) where: Base-Base interactions energy: -312.506 where: short stacking energy: -141.449 Base-Backbone interact. energy: -2.247 local terms energy: -184.687435 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -429.940561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.940561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.940561 (E_RNA) where: Base-Base interactions energy: -273.613 where: short stacking energy: -126.840 Base-Backbone interact. energy: 0.103 local terms energy: -156.431063 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -22.773 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: 2 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -417.180811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.180811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.180811 (E_RNA) where: Base-Base interactions energy: -234.321 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.783 local terms energy: -182.076547 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -358.142480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.142480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142480 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -121.849 Base-Backbone interact. energy: -0.836 local terms energy: -133.515141 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -339.021466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.021466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.021466 (E_RNA) where: Base-Base interactions energy: -196.748 where: short stacking energy: -99.864 Base-Backbone interact. energy: -0.710 local terms energy: -141.563289 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -14.493 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: 6 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -193.236619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.236619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.236619 (E_RNA) where: Base-Base interactions energy: -71.742 where: short stacking energy: -52.662 Base-Backbone interact. energy: 0.767 local terms energy: -122.261235 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -180.582070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.582070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.582070 (E_RNA) where: Base-Base interactions energy: -56.609 where: short stacking energy: -52.917 Base-Backbone interact. energy: -0.670 local terms energy: -123.302748 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: 3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -150.987915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.987915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.987915 (E_RNA) where: Base-Base interactions energy: -63.587 where: short stacking energy: -44.417 Base-Backbone interact. energy: 0.937 local terms energy: -88.338311 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: 13.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -502.379113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.379113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.379113 (E_RNA) where: Base-Base interactions energy: -307.874 where: short stacking energy: -138.054 Base-Backbone interact. energy: -1.393 local terms energy: -193.112595 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -35.769 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: 3 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -448.271246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.271246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.271246 (E_RNA) where: Base-Base interactions energy: -267.772 where: short stacking energy: -128.156 Base-Backbone interact. energy: -0.271 local terms energy: -180.227967 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -394.271252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.271252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.271252 (E_RNA) where: Base-Base interactions energy: -229.317 where: short stacking energy: -120.022 Base-Backbone interact. energy: -0.329 local terms energy: -164.625652 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -33.390 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: 1 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -369.937056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.937056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.937056 (E_RNA) where: Base-Base interactions energy: -234.865 where: short stacking energy: -111.633 Base-Backbone interact. energy: 0.117 local terms energy: -135.189560 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -12.392 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: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -318.949919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.949919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.949919 (E_RNA) where: Base-Base interactions energy: -189.339 where: short stacking energy: -99.653 Base-Backbone interact. energy: -1.094 local terms energy: -128.516169 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -218.979380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.979380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.979380 (E_RNA) where: Base-Base interactions energy: -86.467 where: short stacking energy: -84.633 Base-Backbone interact. energy: 0.426 local terms energy: -132.937981 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -189.553292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.553292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.553292 (E_RNA) where: Base-Base interactions energy: -66.484 where: short stacking energy: -47.140 Base-Backbone interact. energy: 0.380 local terms energy: -123.449384 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: 4.411 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -159.270088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.270088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.270088 (E_RNA) where: Base-Base interactions energy: -49.858 where: short stacking energy: -32.196 Base-Backbone interact. energy: -2.551 local terms energy: -106.861203 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: 19.762 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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -497.185288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.185288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.185288 (E_RNA) where: Base-Base interactions energy: -304.265 where: short stacking energy: -154.046 Base-Backbone interact. energy: -1.320 local terms energy: -191.599867 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -39.935 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: 74 Temperature: 0.964286 Total energy: -479.101818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.101818 (E_RNA) where: Base-Base interactions energy: -296.283 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.210 local terms energy: -182.608124 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -374.463284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.463284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.463284 (E_RNA) where: Base-Base interactions energy: -212.786 where: short stacking energy: -117.018 Base-Backbone interact. energy: -0.062 local terms energy: -161.615631 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -26.817 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: 74 Temperature: 1.092857 Total energy: -348.094534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.094534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.094534 (E_RNA) where: Base-Base interactions energy: -204.290 where: short stacking energy: -91.780 Base-Backbone interact. energy: -0.691 local terms energy: -143.113454 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -17.933 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: 8 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -361.193054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.193054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.193054 (E_RNA) where: Base-Base interactions energy: -218.172 where: short stacking energy: -118.823 Base-Backbone interact. energy: -1.608 local terms energy: -141.413038 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -194.069908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.069908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.069908 (E_RNA) where: Base-Base interactions energy: -75.052 where: short stacking energy: -52.834 Base-Backbone interact. energy: -0.904 local terms energy: -118.113532 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: 8.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -174.108809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.108809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.108809 (E_RNA) where: Base-Base interactions energy: -87.607 where: short stacking energy: -58.830 Base-Backbone interact. energy: 0.179 local terms energy: -86.680562 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: 7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -159.508352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.508352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.508352 (E_RNA) where: Base-Base interactions energy: -63.604 where: short stacking energy: -50.928 Base-Backbone interact. energy: -1.920 local terms energy: -93.984399 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: 5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -492.938532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.938532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938532 (E_RNA) where: Base-Base interactions energy: -320.727 where: short stacking energy: -140.386 Base-Backbone interact. energy: -1.289 local terms energy: -170.922202 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -36.071 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: 3 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -470.886911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.886911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.886911 (E_RNA) where: Base-Base interactions energy: -283.532 where: short stacking energy: -153.712 Base-Backbone interact. energy: 1.530 local terms energy: -188.884962 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -370.179573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.179573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.179573 (E_RNA) where: Base-Base interactions energy: -209.789 where: short stacking energy: -123.110 Base-Backbone interact. energy: -1.957 local terms energy: -158.433709 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -367.335636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.335636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.335636 (E_RNA) where: Base-Base interactions energy: -219.874 where: short stacking energy: -91.026 Base-Backbone interact. energy: 0.100 local terms energy: -147.561859 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -339.128640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.128640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.128640 (E_RNA) where: Base-Base interactions energy: -193.220 where: short stacking energy: -93.710 Base-Backbone interact. energy: -0.735 local terms energy: -145.173786 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -11.631 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: 7 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -218.793863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.793863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.793863 (E_RNA) where: Base-Base interactions energy: -110.123 where: short stacking energy: -83.133 Base-Backbone interact. energy: 0.404 local terms energy: -109.074204 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -160.722612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.722612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.722612 (E_RNA) where: Base-Base interactions energy: -58.517 where: short stacking energy: -48.071 Base-Backbone interact. energy: -1.157 local terms energy: -101.048140 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: 12.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -147.686620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.686620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.686620 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -44.772 Base-Backbone interact. energy: -1.502 local terms energy: -93.355592 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: 10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -484.056564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.056564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.056564 (E_RNA) where: Base-Base interactions energy: -292.950 where: short stacking energy: -147.708 Base-Backbone interact. energy: 0.271 local terms energy: -191.377404 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -488.175295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.175295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.175295 (E_RNA) where: Base-Base interactions energy: -314.101 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.836 local terms energy: -173.237901 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -386.091624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.091624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.091624 (E_RNA) where: Base-Base interactions energy: -218.397 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.496 local terms energy: -167.198702 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -371.741689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.741689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.741689 (E_RNA) where: Base-Base interactions energy: -227.671 where: short stacking energy: -104.464 Base-Backbone interact. energy: -2.134 local terms energy: -141.937089 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -17.454 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: 8 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -338.691175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.691175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.691175 (E_RNA) where: Base-Base interactions energy: -196.850 where: short stacking energy: -101.898 Base-Backbone interact. energy: -0.692 local terms energy: -141.150081 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -13.384 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: 7 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -201.348322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.348322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.348322 (E_RNA) where: Base-Base interactions energy: -78.789 where: short stacking energy: -70.673 Base-Backbone interact. energy: -0.141 local terms energy: -122.418757 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -23.385 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -193.332214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.332214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.332214 (E_RNA) where: Base-Base interactions energy: -86.261 where: short stacking energy: -67.192 Base-Backbone interact. energy: -1.331 local terms energy: -105.739781 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -21.617 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -150.298880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.298880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.298880 (E_RNA) where: Base-Base interactions energy: -57.001 where: short stacking energy: -46.119 Base-Backbone interact. energy: -0.904 local terms energy: -92.393037 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: 2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -501.522721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.522721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.522721 (E_RNA) where: Base-Base interactions energy: -310.103 where: short stacking energy: -160.397 Base-Backbone interact. energy: -2.709 local terms energy: -188.711390 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -486.026620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.026620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.026620 (E_RNA) where: Base-Base interactions energy: -313.252 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.528 local terms energy: -172.247010 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -37.629 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: 2 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -389.586610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.586610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.586610 (E_RNA) where: Base-Base interactions energy: -226.714 where: short stacking energy: -122.125 Base-Backbone interact. energy: -0.485 local terms energy: -162.387629 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -389.357892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.357892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.357892 (E_RNA) where: Base-Base interactions energy: -240.907 where: short stacking energy: -123.274 Base-Backbone interact. energy: 2.969 local terms energy: -151.419796 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -345.780840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.780840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.780840 (E_RNA) where: Base-Base interactions energy: -195.621 where: short stacking energy: -107.871 Base-Backbone interact. energy: -0.725 local terms energy: -149.434592 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -14.224 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: 6 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -199.296201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.296201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.296201 (E_RNA) where: Base-Base interactions energy: -87.536 where: short stacking energy: -53.239 Base-Backbone interact. energy: -1.228 local terms energy: -110.532675 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -17.674 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -171.274592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.274592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.274592 (E_RNA) where: Base-Base interactions energy: -60.414 where: short stacking energy: -56.083 Base-Backbone interact. energy: 1.981 local terms energy: -112.841214 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -174.306350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.306350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.306350 (E_RNA) where: Base-Base interactions energy: -67.846 where: short stacking energy: -58.878 Base-Backbone interact. energy: -0.716 local terms energy: -105.744242 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -22.205 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -478.045621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.045621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.045621 (E_RNA) where: Base-Base interactions energy: -297.223 where: short stacking energy: -155.336 Base-Backbone interact. energy: 1.289 local terms energy: -182.111548 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -36.516 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: 3 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -463.494652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.494652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.494652 (E_RNA) where: Base-Base interactions energy: -295.472 where: short stacking energy: -143.966 Base-Backbone interact. energy: 2.283 local terms energy: -170.305456 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -37.439 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -399.936618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.936618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.936618 (E_RNA) where: Base-Base interactions energy: -248.173 where: short stacking energy: -115.692 Base-Backbone interact. energy: -0.364 local terms energy: -151.399046 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -21.553 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: 2 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -370.637796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.637796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.637796 (E_RNA) where: Base-Base interactions energy: -222.842 where: short stacking energy: -116.700 Base-Backbone interact. energy: 1.294 local terms energy: -149.090182 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -339.819644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.819644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.819644 (E_RNA) where: Base-Base interactions energy: -212.289 where: short stacking energy: -104.595 Base-Backbone interact. energy: -1.433 local terms energy: -126.097265 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -212.419424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.419424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.419424 (E_RNA) where: Base-Base interactions energy: -87.396 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.473 local terms energy: -124.551114 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -6.969 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: 4 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -202.562291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.562291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.562291 (E_RNA) where: Base-Base interactions energy: -67.100 where: short stacking energy: -64.580 Base-Backbone interact. energy: -0.284 local terms energy: -135.178373 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -3.633 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -153.280345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.280345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.280345 (E_RNA) where: Base-Base interactions energy: -53.818 where: short stacking energy: -50.581 Base-Backbone interact. energy: 0.732 local terms energy: -100.193835 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: 4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -483.632760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.632760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.632760 (E_RNA) where: Base-Base interactions energy: -296.086 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.941 local terms energy: -186.605881 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -39.279 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: 3 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -472.877528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.877528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.877528 (E_RNA) where: Base-Base interactions energy: -295.785 where: short stacking energy: -142.546 Base-Backbone interact. energy: 1.908 local terms energy: -179.000475 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -32.045 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -383.169549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.169549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.169549 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -108.364 Base-Backbone interact. energy: 0.745 local terms energy: -164.620197 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -29.372 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: 2 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -375.873017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.873017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.873017 (E_RNA) where: Base-Base interactions energy: -223.357 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.850 local terms energy: -151.665762 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -22.692 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: 8 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -318.360864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.360864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.360864 (E_RNA) where: Base-Base interactions energy: -180.112 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.869 local terms energy: -137.379668 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.859 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -204.142708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.142708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.142708 (E_RNA) where: Base-Base interactions energy: -88.085 where: short stacking energy: -76.039 Base-Backbone interact. energy: 0.802 local terms energy: -116.859728 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -4.663 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: 6 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -191.026838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.026838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.026838 (E_RNA) where: Base-Base interactions energy: -68.022 where: short stacking energy: -67.561 Base-Backbone interact. energy: -1.937 local terms energy: -121.068090 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -12.898 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -155.964895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.964895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.964895 (E_RNA) where: Base-Base interactions energy: -60.991 where: short stacking energy: -57.953 Base-Backbone interact. energy: -0.529 local terms energy: -94.445299 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: 9.088 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -488.034551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.034551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.034551 (E_RNA) where: Base-Base interactions energy: -302.910 where: short stacking energy: -167.146 Base-Backbone interact. energy: -1.022 local terms energy: -184.102648 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -463.609026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.609026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.609026 (E_RNA) where: Base-Base interactions energy: -292.414 where: short stacking energy: -132.707 Base-Backbone interact. energy: -0.863 local terms energy: -170.331763 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -379.436735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.436735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.436735 (E_RNA) where: Base-Base interactions energy: -218.702 where: short stacking energy: -117.130 Base-Backbone interact. energy: 0.307 local terms energy: -161.041886 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -364.193870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.193870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.193870 (E_RNA) where: Base-Base interactions energy: -210.272 where: short stacking energy: -103.617 Base-Backbone interact. energy: -1.706 local terms energy: -152.216464 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -332.831527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.831527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.831527 (E_RNA) where: Base-Base interactions energy: -183.555 where: short stacking energy: -108.941 Base-Backbone interact. energy: -0.397 local terms energy: -148.879506 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -214.897188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.897188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.897188 (E_RNA) where: Base-Base interactions energy: -81.383 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.123 local terms energy: -133.391458 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -15.262 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: 7 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -195.896991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.896991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.896991 (E_RNA) where: Base-Base interactions energy: -70.674 where: short stacking energy: -64.333 Base-Backbone interact. energy: -0.635 local terms energy: -124.588341 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -25.524 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: 80 Temperature: 1.350000 Total energy: -175.480802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.480802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.480802 (E_RNA) where: Base-Base interactions energy: -65.905 where: short stacking energy: -44.711 Base-Backbone interact. energy: -0.346 local terms energy: -109.229459 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: 8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -504.157462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.157462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.157462 (E_RNA) where: Base-Base interactions energy: -310.180 where: short stacking energy: -180.620 Base-Backbone interact. energy: -1.419 local terms energy: -192.558327 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -457.395958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.395958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.395958 (E_RNA) where: Base-Base interactions energy: -282.691 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.424 local terms energy: -174.280188 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -37.786 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -379.912650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.912650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.912650 (E_RNA) where: Base-Base interactions energy: -226.245 where: short stacking energy: -123.811 Base-Backbone interact. energy: -0.511 local terms energy: -153.156989 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -371.345323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.345323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.345323 (E_RNA) where: Base-Base interactions energy: -214.390 where: short stacking energy: -101.546 Base-Backbone interact. energy: -0.990 local terms energy: -155.965446 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -15.440 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: 8 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -330.982328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.982328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.982328 (E_RNA) where: Base-Base interactions energy: -187.794 where: short stacking energy: -119.931 Base-Backbone interact. energy: 0.230 local terms energy: -143.418303 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -206.463069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.463069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.463069 (E_RNA) where: Base-Base interactions energy: -65.424 where: short stacking energy: -61.662 Base-Backbone interact. energy: -1.456 local terms energy: -139.583072 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -206.196107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.196107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.196107 (E_RNA) where: Base-Base interactions energy: -82.532 where: short stacking energy: -67.705 Base-Backbone interact. energy: -0.286 local terms energy: -123.378570 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -5.981 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -162.447296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.447296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.447296 (E_RNA) where: Base-Base interactions energy: -42.782 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.784 local terms energy: -118.880420 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: 8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -496.478513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.478513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.478513 (E_RNA) where: Base-Base interactions energy: -315.864 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.750 local terms energy: -179.865148 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -451.921061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.921061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.921061 (E_RNA) where: Base-Base interactions energy: -281.335 where: short stacking energy: -140.895 Base-Backbone interact. energy: 1.046 local terms energy: -171.631984 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -357.918422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.918422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.918422 (E_RNA) where: Base-Base interactions energy: -221.700 where: short stacking energy: -107.078 Base-Backbone interact. energy: 0.402 local terms energy: -136.620659 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -349.998941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.998941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.998941 (E_RNA) where: Base-Base interactions energy: -209.543 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.389 local terms energy: -140.067550 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -15.846 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: 8 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -293.839361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.839361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.839361 (E_RNA) where: Base-Base interactions energy: -154.959 where: short stacking energy: -96.736 Base-Backbone interact. energy: -0.054 local terms energy: -138.826480 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -197.167813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.167813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.167813 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -64.889 Base-Backbone interact. energy: -1.053 local terms energy: -123.778519 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -213.519826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.519826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.519826 (E_RNA) where: Base-Base interactions energy: -93.371 where: short stacking energy: -74.252 Base-Backbone interact. energy: 0.323 local terms energy: -120.471564 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -151.491948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.491948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.491948 (E_RNA) where: Base-Base interactions energy: -55.323 where: short stacking energy: -45.681 Base-Backbone interact. energy: 2.921 local terms energy: -99.090609 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: 14.526 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -488.470179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.470179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.470179 (E_RNA) where: Base-Base interactions energy: -306.115 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.896 local terms energy: -181.459892 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -443.553364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.553364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.553364 (E_RNA) where: Base-Base interactions energy: -269.291 where: short stacking energy: -138.575 Base-Backbone interact. energy: -2.232 local terms energy: -172.030806 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -420.318472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.318472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.318472 (E_RNA) where: Base-Base interactions energy: -252.224 where: short stacking energy: -111.518 Base-Backbone interact. energy: -1.869 local terms energy: -166.226285 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -30.690 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: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -357.175067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.175067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.175067 (E_RNA) where: Base-Base interactions energy: -205.738 where: short stacking energy: -104.281 Base-Backbone interact. energy: -0.561 local terms energy: -150.875855 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -271.346973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.346973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.346973 (E_RNA) where: Base-Base interactions energy: -139.157 where: short stacking energy: -76.909 Base-Backbone interact. energy: -0.576 local terms energy: -131.614068 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -223.648285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.648285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.648285 (E_RNA) where: Base-Base interactions energy: -94.697 where: short stacking energy: -79.809 Base-Backbone interact. energy: -0.367 local terms energy: -128.583442 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -184.435459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.435459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.435459 (E_RNA) where: Base-Base interactions energy: -77.820 where: short stacking energy: -67.461 Base-Backbone interact. energy: -0.994 local terms energy: -105.621277 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -155.512068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.512068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.512068 (E_RNA) where: Base-Base interactions energy: -61.000 where: short stacking energy: -52.642 Base-Backbone interact. energy: 1.736 local terms energy: -96.248826 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: 17.453 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -489.829125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.829125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.829125 (E_RNA) where: Base-Base interactions energy: -291.013 where: short stacking energy: -151.929 Base-Backbone interact. energy: -4.205 local terms energy: -194.610729 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -464.564101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.564101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.564101 (E_RNA) where: Base-Base interactions energy: -278.929 where: short stacking energy: -141.672 Base-Backbone interact. energy: -0.086 local terms energy: -185.549516 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -33.838 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: 2 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -392.902950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.902950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.902950 (E_RNA) where: Base-Base interactions energy: -236.876 where: short stacking energy: -113.356 Base-Backbone interact. energy: 0.245 local terms energy: -156.271570 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -15.713 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: 1 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -384.195317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.195317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.195317 (E_RNA) where: Base-Base interactions energy: -223.401 where: short stacking energy: -91.773 Base-Backbone interact. energy: -2.930 local terms energy: -157.864728 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -14.473 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: 8 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -296.902828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.902828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.902828 (E_RNA) where: Base-Base interactions energy: -156.056 where: short stacking energy: -85.422 Base-Backbone interact. energy: -0.461 local terms energy: -140.386784 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -10.722 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: 7 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -198.868043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.868043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.868043 (E_RNA) where: Base-Base interactions energy: -82.252 where: short stacking energy: -73.072 Base-Backbone interact. energy: 0.254 local terms energy: -116.869583 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -183.245280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.245280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.245280 (E_RNA) where: Base-Base interactions energy: -65.962 where: short stacking energy: -55.892 Base-Backbone interact. energy: 1.455 local terms energy: -118.738448 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: 8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -159.256158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.256158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.256158 (E_RNA) where: Base-Base interactions energy: -53.207 where: short stacking energy: -46.142 Base-Backbone interact. energy: 0.651 local terms energy: -106.699434 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: 5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -493.513555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.513555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.513555 (E_RNA) where: Base-Base interactions energy: -312.674 where: short stacking energy: -173.155 Base-Backbone interact. energy: -1.266 local terms energy: -179.573552 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -461.534432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.534432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.534432 (E_RNA) where: Base-Base interactions energy: -288.073 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.156 local terms energy: -173.305550 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -32.198 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: 85 Temperature: 1.028571 Total energy: -403.158268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.158268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.158268 (E_RNA) where: Base-Base interactions energy: -232.518 where: short stacking energy: -119.319 Base-Backbone interact. energy: 2.030 local terms energy: -172.670376 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -375.991383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.991383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.991383 (E_RNA) where: Base-Base interactions energy: -227.167 where: short stacking energy: -111.203 Base-Backbone interact. energy: -0.047 local terms energy: -148.777175 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -28.275 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: 8 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -331.854419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.854419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.854419 (E_RNA) where: Base-Base interactions energy: -182.986 where: short stacking energy: -108.180 Base-Backbone interact. energy: -1.536 local terms energy: -147.331913 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -22.500 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: 4 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -189.970206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.970206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.970206 (E_RNA) where: Base-Base interactions energy: -78.877 where: short stacking energy: -54.182 Base-Backbone interact. energy: 0.258 local terms energy: -111.350258 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -16.363 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: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -185.410136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.410136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.410136 (E_RNA) where: Base-Base interactions energy: -79.671 where: short stacking energy: -60.089 Base-Backbone interact. energy: -0.013 local terms energy: -105.726076 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: 8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -174.037908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.037908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.037908 (E_RNA) where: Base-Base interactions energy: -70.421 where: short stacking energy: -42.281 Base-Backbone interact. energy: 1.829 local terms energy: -105.445709 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -517.221042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.221042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.221042 (E_RNA) where: Base-Base interactions energy: -328.097 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.130 local terms energy: -188.993922 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -460.761313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.761313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.761313 (E_RNA) where: Base-Base interactions energy: -293.439 where: short stacking energy: -137.982 Base-Backbone interact. energy: -2.662 local terms energy: -164.661046 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -410.625147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.625147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.625147 (E_RNA) where: Base-Base interactions energy: -240.418 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.886 local terms energy: -169.320811 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -389.241732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.241732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.241732 (E_RNA) where: Base-Base interactions energy: -218.659 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.264 local terms energy: -170.318641 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -332.732012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.732012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.732012 (E_RNA) where: Base-Base interactions energy: -183.214 where: short stacking energy: -109.713 Base-Backbone interact. energy: -1.549 local terms energy: -147.969325 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -22.990 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: 86 Temperature: 1.221429 Total energy: -199.003423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.003423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.003423 (E_RNA) where: Base-Base interactions energy: -76.231 where: short stacking energy: -61.634 Base-Backbone interact. energy: 1.685 local terms energy: -124.457360 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -187.911382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.911382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.911382 (E_RNA) where: Base-Base interactions energy: -68.499 where: short stacking energy: -53.391 Base-Backbone interact. energy: -0.653 local terms energy: -118.759815 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -174.135266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.135266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.135266 (E_RNA) where: Base-Base interactions energy: -73.839 where: short stacking energy: -58.634 Base-Backbone interact. energy: 1.022 local terms energy: -101.318899 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -517.821358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.821358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.821358 (E_RNA) where: Base-Base interactions energy: -324.188 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.983 local terms energy: -192.650570 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -462.770280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.770280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.770280 (E_RNA) where: Base-Base interactions energy: -292.581 where: short stacking energy: -146.546 Base-Backbone interact. energy: -1.114 local terms energy: -169.074704 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -443.525966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.525966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.525966 (E_RNA) where: Base-Base interactions energy: -273.712 where: short stacking energy: -134.467 Base-Backbone interact. energy: -1.876 local terms energy: -167.937985 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -363.067682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.067682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.067682 (E_RNA) where: Base-Base interactions energy: -192.093 where: short stacking energy: -125.611 Base-Backbone interact. energy: -0.308 local terms energy: -170.666278 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -20.443 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -383.391776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.391776 (E_RNA) where: Base-Base interactions energy: -238.122 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.433 local terms energy: -144.837197 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -223.475943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.475943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.475943 (E_RNA) where: Base-Base interactions energy: -97.766 where: short stacking energy: -79.057 Base-Backbone interact. energy: -0.256 local terms energy: -125.454332 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -163.619482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.619482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.619482 (E_RNA) where: Base-Base interactions energy: -51.203 where: short stacking energy: -46.252 Base-Backbone interact. energy: 1.334 local terms energy: -113.749946 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: 8.973 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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -163.085738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.085738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.085738 (E_RNA) where: Base-Base interactions energy: -55.294 where: short stacking energy: -53.283 Base-Backbone interact. energy: 0.868 local terms energy: -108.659881 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -23.196 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: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -511.814661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.814661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.814661 (E_RNA) where: Base-Base interactions energy: -318.394 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.194 local terms energy: -193.226077 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -476.157158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.157158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.157158 (E_RNA) where: Base-Base interactions energy: -304.273 where: short stacking energy: -143.837 Base-Backbone interact. energy: 0.542 local terms energy: -172.425994 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -423.752991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.752991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.752991 (E_RNA) where: Base-Base interactions energy: -250.007 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.378 local terms energy: -173.368461 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -343.542377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.542377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.542377 (E_RNA) where: Base-Base interactions energy: -183.749 where: short stacking energy: -109.645 Base-Backbone interact. energy: 1.265 local terms energy: -161.058754 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -400.267947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.267947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.267947 (E_RNA) where: Base-Base interactions energy: -242.434 where: short stacking energy: -118.342 Base-Backbone interact. energy: -1.687 local terms energy: -156.147297 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -36.310 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -251.984697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.984697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.984697 (E_RNA) where: Base-Base interactions energy: -113.228 where: short stacking energy: -84.297 Base-Backbone interact. energy: -0.668 local terms energy: -138.088920 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -18.243 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -152.562081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.562081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.562081 (E_RNA) where: Base-Base interactions energy: -53.122 where: short stacking energy: -42.690 Base-Backbone interact. energy: -0.421 local terms energy: -99.019384 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: 14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -167.608278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.608278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.608278 (E_RNA) where: Base-Base interactions energy: -64.889 where: short stacking energy: -64.889 Base-Backbone interact. energy: -1.009 local terms energy: -101.710749 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: 6.162 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -507.347150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.347150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.347150 (E_RNA) where: Base-Base interactions energy: -318.869 where: short stacking energy: -172.361 Base-Backbone interact. energy: -1.085 local terms energy: -187.393635 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -478.071959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.071959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.071959 (E_RNA) where: Base-Base interactions energy: -303.376 where: short stacking energy: -142.399 Base-Backbone interact. energy: -1.047 local terms energy: -173.649343 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -35.310 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: 2 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -451.441202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.441202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.441202 (E_RNA) where: Base-Base interactions energy: -268.214 where: short stacking energy: -139.387 Base-Backbone interact. energy: 0.333 local terms energy: -183.559882 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -36.223 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -414.540749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.540749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.540749 (E_RNA) where: Base-Base interactions energy: -267.899 where: short stacking energy: -112.361 Base-Backbone interact. energy: -1.603 local terms energy: -145.039368 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -322.701449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.701449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.701449 (E_RNA) where: Base-Base interactions energy: -180.495 where: short stacking energy: -99.523 Base-Backbone interact. energy: 1.037 local terms energy: -143.242568 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -208.256719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.256719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.256719 (E_RNA) where: Base-Base interactions energy: -78.110 where: short stacking energy: -73.743 Base-Backbone interact. energy: -0.412 local terms energy: -129.734719 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -190.674783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.674783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.674783 (E_RNA) where: Base-Base interactions energy: -96.519 where: short stacking energy: -63.529 Base-Backbone interact. energy: 2.619 local terms energy: -96.774824 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -156.927939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.927939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.927939 (E_RNA) where: Base-Base interactions energy: -48.203 where: short stacking energy: -39.721 Base-Backbone interact. energy: -0.738 local terms energy: -107.986109 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: 10.194 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -524.887461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.887461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887461 (E_RNA) where: Base-Base interactions energy: -331.805 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.309 local terms energy: -192.774172 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -483.183385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.183385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.183385 (E_RNA) where: Base-Base interactions energy: -293.645 where: short stacking energy: -133.027 Base-Backbone interact. energy: -1.273 local terms energy: -188.265101 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -472.781698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.781698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.781698 (E_RNA) where: Base-Base interactions energy: -307.679 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.379 local terms energy: -164.723445 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -39.884 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: 1 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -421.290242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.290242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.290242 (E_RNA) where: Base-Base interactions energy: -256.014 where: short stacking energy: -120.093 Base-Backbone interact. energy: -0.828 local terms energy: -164.448965 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -26.838 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: 8 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -305.706076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.706076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.706076 (E_RNA) where: Base-Base interactions energy: -171.012 where: short stacking energy: -78.269 Base-Backbone interact. energy: -0.606 local terms energy: -134.087527 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -193.313941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.313941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.313941 (E_RNA) where: Base-Base interactions energy: -64.320 where: short stacking energy: -60.111 Base-Backbone interact. energy: -0.607 local terms energy: -128.386889 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -207.077039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.077039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.077039 (E_RNA) where: Base-Base interactions energy: -85.593 where: short stacking energy: -59.872 Base-Backbone interact. energy: -0.740 local terms energy: -120.744003 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: 1.910 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: 90 Temperature: 1.350000 Total energy: -165.797236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.797236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.797236 (E_RNA) where: Base-Base interactions energy: -56.016 where: short stacking energy: -53.030 Base-Backbone interact. energy: -0.432 local terms energy: -109.349234 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -16.286 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: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -523.567862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.567862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.567862 (E_RNA) where: Base-Base interactions energy: -321.077 where: short stacking energy: -189.270 Base-Backbone interact. energy: -2.404 local terms energy: -200.087445 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -478.182802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.182802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.182802 (E_RNA) where: Base-Base interactions energy: -289.810 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.918 local terms energy: -187.454873 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -445.176567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.176567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.176567 (E_RNA) where: Base-Base interactions energy: -279.741 where: short stacking energy: -130.521 Base-Backbone interact. energy: -0.039 local terms energy: -165.396184 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -388.523087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.523087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.523087 (E_RNA) where: Base-Base interactions energy: -237.001 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.730 local terms energy: -150.791786 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -16.579 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: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -316.613291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.613291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.613291 (E_RNA) where: Base-Base interactions energy: -174.809 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.171 local terms energy: -141.632535 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -13.103 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: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -196.667108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.667108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.667108 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.890 local terms energy: -125.491599 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: 5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -166.368026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.368026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.368026 (E_RNA) where: Base-Base interactions energy: -48.454 where: short stacking energy: -40.042 Base-Backbone interact. energy: -1.221 local terms energy: -116.692284 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: 7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -168.087223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.087223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.087223 (E_RNA) where: Base-Base interactions energy: -64.786 where: short stacking energy: -57.479 Base-Backbone interact. energy: -0.600 local terms energy: -102.701360 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -507.196987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.196987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196987 (E_RNA) where: Base-Base interactions energy: -304.518 where: short stacking energy: -165.331 Base-Backbone interact. energy: 0.177 local terms energy: -202.855889 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -41.467 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: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -493.864167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.864167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.864167 (E_RNA) where: Base-Base interactions energy: -307.983 where: short stacking energy: -149.380 Base-Backbone interact. energy: 3.045 local terms energy: -188.926353 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -464.328055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.328055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.328055 (E_RNA) where: Base-Base interactions energy: -277.844 where: short stacking energy: -134.775 Base-Backbone interact. energy: -1.198 local terms energy: -185.285598 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -388.610279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.610279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.610279 (E_RNA) where: Base-Base interactions energy: -237.612 where: short stacking energy: -111.416 Base-Backbone interact. energy: -1.775 local terms energy: -149.223593 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -13.705 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: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -339.668284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.668284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.668284 (E_RNA) where: Base-Base interactions energy: -201.269 where: short stacking energy: -94.137 Base-Backbone interact. energy: -0.903 local terms energy: -137.496046 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -201.815686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.815686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.815686 (E_RNA) where: Base-Base interactions energy: -67.860 where: short stacking energy: -63.258 Base-Backbone interact. energy: -0.487 local terms energy: -133.468009 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -1.346 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: 92 Temperature: 1.285714 Total energy: -176.090162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.090162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.090162 (E_RNA) where: Base-Base interactions energy: -71.739 where: short stacking energy: -49.489 Base-Backbone interact. energy: 1.762 local terms energy: -106.112649 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.947 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -183.219882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.219882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.219882 (E_RNA) where: Base-Base interactions energy: -80.037 where: short stacking energy: -58.512 Base-Backbone interact. energy: -1.319 local terms energy: -101.864407 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -500.417919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.417919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.417919 (E_RNA) where: Base-Base interactions energy: -306.959 where: short stacking energy: -166.848 Base-Backbone interact. energy: 0.455 local terms energy: -193.914536 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -523.704987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.704987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.704987 (E_RNA) where: Base-Base interactions energy: -326.483 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.978 local terms energy: -196.243440 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -454.178929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.178929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.178929 (E_RNA) where: Base-Base interactions energy: -283.863 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.911 local terms energy: -169.405085 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -38.025 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: 1 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -383.625254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.625254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.625254 (E_RNA) where: Base-Base interactions energy: -224.033 where: short stacking energy: -105.902 Base-Backbone interact. energy: -1.410 local terms energy: -158.182719 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -333.591626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.591626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.591626 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -93.543 Base-Backbone interact. energy: -0.824 local terms energy: -132.380224 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -176.703630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.703630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.703630 (E_RNA) where: Base-Base interactions energy: -64.108 where: short stacking energy: -52.025 Base-Backbone interact. energy: -1.518 local terms energy: -111.077369 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: 9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -184.991062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.991062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.991062 (E_RNA) where: Base-Base interactions energy: -59.050 where: short stacking energy: -55.620 Base-Backbone interact. energy: 0.923 local terms energy: -126.863970 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: 5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -160.621724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.621724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.621724 (E_RNA) where: Base-Base interactions energy: -53.869 where: short stacking energy: -42.150 Base-Backbone interact. energy: -1.424 local terms energy: -105.328575 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -24.264 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: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -519.971509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.971509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.971509 (E_RNA) where: Base-Base interactions energy: -319.566 where: short stacking energy: -157.882 Base-Backbone interact. energy: 0.590 local terms energy: -200.995326 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -461.402091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.402091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.402091 (E_RNA) where: Base-Base interactions energy: -280.221 where: short stacking energy: -149.805 Base-Backbone interact. energy: -1.623 local terms energy: -179.557690 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -443.305026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.305026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.305026 (E_RNA) where: Base-Base interactions energy: -272.623 where: short stacking energy: -128.373 Base-Backbone interact. energy: -3.819 local terms energy: -166.862830 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -372.667400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667400 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.652 local terms energy: -147.769779 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -312.144577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.144577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.144577 (E_RNA) where: Base-Base interactions energy: -190.221 where: short stacking energy: -94.924 Base-Backbone interact. energy: 0.917 local terms energy: -122.840232 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -15.030 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -172.533497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.533497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.533497 (E_RNA) where: Base-Base interactions energy: -59.279 where: short stacking energy: -44.866 Base-Backbone interact. energy: -0.861 local terms energy: -112.393738 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: 7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -206.450331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.450331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.450331 (E_RNA) where: Base-Base interactions energy: -69.011 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.431 local terms energy: -137.008501 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -184.926264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.926264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.926264 (E_RNA) where: Base-Base interactions energy: -79.199 where: short stacking energy: -65.709 Base-Backbone interact. energy: -1.381 local terms energy: -104.345567 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -9.103 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -534.353626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.353626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.353626 (E_RNA) where: Base-Base interactions energy: -332.495 where: short stacking energy: -175.415 Base-Backbone interact. energy: 0.775 local terms energy: -202.633487 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -53.061 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: 5 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -457.809203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.809203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.809203 (E_RNA) where: Base-Base interactions energy: -281.733 where: short stacking energy: -143.557 Base-Backbone interact. energy: 0.155 local terms energy: -176.231753 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -31.892 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: 2 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -441.286617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.286617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.286617 (E_RNA) where: Base-Base interactions energy: -276.290 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.344 local terms energy: -164.652019 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -21.025 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: 8 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -342.681542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.681542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.681542 (E_RNA) where: Base-Base interactions energy: -195.954 where: short stacking energy: -99.700 Base-Backbone interact. energy: -1.577 local terms energy: -145.151144 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -14.642 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: 1 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -370.087805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.087805 (E_RNA) where: Base-Base interactions energy: -236.073 where: short stacking energy: -106.803 Base-Backbone interact. energy: -1.129 local terms energy: -132.885714 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -215.201903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.201903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.201903 (E_RNA) where: Base-Base interactions energy: -83.530 where: short stacking energy: -43.495 Base-Backbone interact. energy: 1.103 local terms energy: -132.775669 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.672 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -172.358885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.358885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.358885 (E_RNA) where: Base-Base interactions energy: -69.726 where: short stacking energy: -61.581 Base-Backbone interact. energy: 1.418 local terms energy: -104.050362 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: 5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -177.543741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.543741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.543741 (E_RNA) where: Base-Base interactions energy: -71.035 where: short stacking energy: -65.233 Base-Backbone interact. energy: -0.124 local terms energy: -106.384781 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -6.562 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -564.711633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.711633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.711633 (E_RNA) where: Base-Base interactions energy: -366.787 where: short stacking energy: -180.111 Base-Backbone interact. energy: -1.325 local terms energy: -196.599091 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -477.868293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.868293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.868293 (E_RNA) where: Base-Base interactions energy: -300.132 where: short stacking energy: -165.181 Base-Backbone interact. energy: -1.855 local terms energy: -175.880695 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -399.817424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.817424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.817424 (E_RNA) where: Base-Base interactions energy: -232.960 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.450 local terms energy: -166.407575 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -347.051890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.051890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.051890 (E_RNA) where: Base-Base interactions energy: -194.899 where: short stacking energy: -103.492 Base-Backbone interact. energy: -1.352 local terms energy: -150.800824 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -360.096743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.096743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.096743 (E_RNA) where: Base-Base interactions energy: -229.589 where: short stacking energy: -108.038 Base-Backbone interact. energy: -1.376 local terms energy: -129.132098 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -200.530524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.530524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.530524 (E_RNA) where: Base-Base interactions energy: -95.411 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.868 local terms energy: -104.251620 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: 1.734 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: 6 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -158.619337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.619337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.619337 (E_RNA) where: Base-Base interactions energy: -52.546 where: short stacking energy: -45.422 Base-Backbone interact. energy: -0.414 local terms energy: -105.659432 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: 4.944 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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -162.186546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.186546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.186546 (E_RNA) where: Base-Base interactions energy: -63.824 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.425 local terms energy: -97.937427 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: 2.709 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -552.622698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.622698 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -185.907 Base-Backbone interact. energy: 2.438 local terms energy: -194.293695 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -486.974646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.974646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.974646 (E_RNA) where: Base-Base interactions energy: -296.980 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.274 local terms energy: -189.720355 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -415.057393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.057393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.057393 (E_RNA) where: Base-Base interactions energy: -256.465 where: short stacking energy: -135.578 Base-Backbone interact. energy: -1.288 local terms energy: -157.305175 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -407.316670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.316670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.316670 (E_RNA) where: Base-Base interactions energy: -265.337 where: short stacking energy: -118.641 Base-Backbone interact. energy: -2.506 local terms energy: -139.474297 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -21.120 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -360.185063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.185063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.185063 (E_RNA) where: Base-Base interactions energy: -206.844 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.654 local terms energy: -152.686700 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -242.071419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.071419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.071419 (E_RNA) where: Base-Base interactions energy: -115.489 where: short stacking energy: -87.011 Base-Backbone interact. energy: 2.579 local terms energy: -129.161416 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -13.253 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: 6 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -175.312056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.312056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.312056 (E_RNA) where: Base-Base interactions energy: -54.031 where: short stacking energy: -53.533 Base-Backbone interact. energy: 0.297 local terms energy: -121.577626 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: 1.356 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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -165.764151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.764151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.764151 (E_RNA) where: Base-Base interactions energy: -63.856 where: short stacking energy: -53.357 Base-Backbone interact. energy: -1.847 local terms energy: -100.061634 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -514.209764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.209764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.209764 (E_RNA) where: Base-Base interactions energy: -322.161 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.600 local terms energy: -191.449232 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -44.141 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: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -522.802540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.802540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.802540 (E_RNA) where: Base-Base interactions energy: -329.671 where: short stacking energy: -159.488 Base-Backbone interact. energy: -1.203 local terms energy: -191.928545 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -422.866447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.866447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.866447 (E_RNA) where: Base-Base interactions energy: -263.266 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.271 local terms energy: -159.328981 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -388.699653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.699653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.699653 (E_RNA) where: Base-Base interactions energy: -233.303 where: short stacking energy: -107.695 Base-Backbone interact. energy: -0.528 local terms energy: -154.868561 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -328.032246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.032246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.032246 (E_RNA) where: Base-Base interactions energy: -200.043 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.889 local terms energy: -127.100537 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -224.749704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.749704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.749704 (E_RNA) where: Base-Base interactions energy: -103.632 where: short stacking energy: -89.233 Base-Backbone interact. energy: -1.161 local terms energy: -119.956502 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -186.965107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.965107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.965107 (E_RNA) where: Base-Base interactions energy: -54.449 where: short stacking energy: -46.751 Base-Backbone interact. energy: -0.406 local terms energy: -132.109832 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -152.092523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.092523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.092523 (E_RNA) where: Base-Base interactions energy: -58.903 where: short stacking energy: -50.453 Base-Backbone interact. energy: -0.684 local terms energy: -92.505419 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: 7.566 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -542.437450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.437450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.437450 (E_RNA) where: Base-Base interactions energy: -338.107 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.984 local terms energy: -203.345772 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -550.140116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.140116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.140116 (E_RNA) where: Base-Base interactions energy: -368.341 where: short stacking energy: -160.330 Base-Backbone interact. energy: 3.867 local terms energy: -185.666771 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -40.811 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: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -444.164034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.164034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.164034 (E_RNA) where: Base-Base interactions energy: -264.686 where: short stacking energy: -145.921 Base-Backbone interact. energy: -1.900 local terms energy: -177.577760 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -376.505045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.505045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.505045 (E_RNA) where: Base-Base interactions energy: -231.873 where: short stacking energy: -114.164 Base-Backbone interact. energy: -1.061 local terms energy: -143.571179 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -335.675830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.675830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.675830 (E_RNA) where: Base-Base interactions energy: -193.010 where: short stacking energy: -81.424 Base-Backbone interact. energy: 0.487 local terms energy: -143.152833 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -199.662431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.662431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.662431 (E_RNA) where: Base-Base interactions energy: -86.372 where: short stacking energy: -61.847 Base-Backbone interact. energy: -0.868 local terms energy: -112.422499 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: 2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -160.394559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.394559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.394559 (E_RNA) where: Base-Base interactions energy: -50.812 where: short stacking energy: -44.179 Base-Backbone interact. energy: 3.720 local terms energy: -113.303103 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: 7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -169.383462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.383462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.383462 (E_RNA) where: Base-Base interactions energy: -68.000 where: short stacking energy: -47.040 Base-Backbone interact. energy: -1.300 local terms energy: -100.083585 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -0.661 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -563.527782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.527782 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -161.421 Base-Backbone interact. energy: -2.144 local terms energy: -202.977782 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -507.525371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.525371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.525371 (E_RNA) where: Base-Base interactions energy: -323.674 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.204 local terms energy: -183.647822 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -439.611043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.611043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.611043 (E_RNA) where: Base-Base interactions energy: -275.026 where: short stacking energy: -141.868 Base-Backbone interact. energy: -0.860 local terms energy: -163.725574 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -36.339 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: 1 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -379.494787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.494787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.494787 (E_RNA) where: Base-Base interactions energy: -233.402 where: short stacking energy: -118.991 Base-Backbone interact. energy: 2.355 local terms energy: -148.448303 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -18.242 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: 8 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -341.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.489865 (E_RNA) where: Base-Base interactions energy: -211.005 where: short stacking energy: -103.858 Base-Backbone interact. energy: 0.983 local terms energy: -131.468254 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -170.305996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.305996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.305996 (E_RNA) where: Base-Base interactions energy: -55.845 where: short stacking energy: -46.081 Base-Backbone interact. energy: 0.064 local terms energy: -114.525267 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: 8.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -192.789376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.789376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.789376 (E_RNA) where: Base-Base interactions energy: -72.652 where: short stacking energy: -53.200 Base-Backbone interact. energy: -0.608 local terms energy: -119.529578 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -16.283 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -158.933855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.933855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.933855 (E_RNA) where: Base-Base interactions energy: -58.305 where: short stacking energy: -35.916 Base-Backbone interact. energy: -1.209 local terms energy: -99.419309 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: 8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -572.056224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056224 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.636 local terms energy: -197.396238 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -515.950565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.950565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.950565 (E_RNA) where: Base-Base interactions energy: -330.303 where: short stacking energy: -156.930 Base-Backbone interact. energy: -1.033 local terms energy: -184.614971 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -453.056416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.056416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.056416 (E_RNA) where: Base-Base interactions energy: -272.656 where: short stacking energy: -144.633 Base-Backbone interact. energy: -1.711 local terms energy: -178.689060 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -393.500483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.500483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.500483 (E_RNA) where: Base-Base interactions energy: -232.424 where: short stacking energy: -97.800 Base-Backbone interact. energy: -0.889 local terms energy: -160.188082 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -359.188226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.188226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.188226 (E_RNA) where: Base-Base interactions energy: -201.833 where: short stacking energy: -97.575 Base-Backbone interact. energy: -1.778 local terms energy: -155.577086 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -25.377 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: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -212.386090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.386090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.386090 (E_RNA) where: Base-Base interactions energy: -94.707 where: short stacking energy: -72.624 Base-Backbone interact. energy: 0.211 local terms energy: -117.890721 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -163.478419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.478419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.478419 (E_RNA) where: Base-Base interactions energy: -40.972 where: short stacking energy: -37.539 Base-Backbone interact. energy: 1.018 local terms energy: -123.524609 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -154.039435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.039435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.039435 (E_RNA) where: Base-Base interactions energy: -58.333 where: short stacking energy: -49.277 Base-Backbone interact. energy: -0.521 local terms energy: -95.185029 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: 5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -563.809752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.809752 (E_RNA) where: Base-Base interactions energy: -370.020 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.160 local terms energy: -193.629666 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -503.865565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.865565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865565 (E_RNA) where: Base-Base interactions energy: -317.002 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.424 local terms energy: -186.439594 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -443.574329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.574329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.574329 (E_RNA) where: Base-Base interactions energy: -271.371 where: short stacking energy: -142.467 Base-Backbone interact. energy: 3.179 local terms energy: -175.383269 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -34.567 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: 1 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -423.222998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.222998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.222998 (E_RNA) where: Base-Base interactions energy: -265.390 where: short stacking energy: -129.916 Base-Backbone interact. energy: -1.542 local terms energy: -156.291289 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -369.651577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.651577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.651577 (E_RNA) where: Base-Base interactions energy: -227.319 where: short stacking energy: -112.716 Base-Backbone interact. energy: -1.805 local terms energy: -140.528048 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -21.964 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -220.870154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.870154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.870154 (E_RNA) where: Base-Base interactions energy: -99.565 where: short stacking energy: -63.612 Base-Backbone interact. energy: -0.534 local terms energy: -120.771158 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -173.404640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.404640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.404640 (E_RNA) where: Base-Base interactions energy: -67.222 where: short stacking energy: -58.407 Base-Backbone interact. energy: -0.806 local terms energy: -105.376782 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -189.395068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.395068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.395068 (E_RNA) where: Base-Base interactions energy: -67.389 where: short stacking energy: -55.024 Base-Backbone interact. energy: 1.468 local terms energy: -123.474082 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: 0.756 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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -557.631243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.631243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.631243 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.905 local terms energy: -187.310430 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -471.311234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.311234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.311234 (E_RNA) where: Base-Base interactions energy: -295.925 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.758 local terms energy: -174.628136 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -35.822 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: 5 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -477.744298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.744298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.744298 (E_RNA) where: Base-Base interactions energy: -306.668 where: short stacking energy: -155.090 Base-Backbone interact. energy: -1.118 local terms energy: -169.958224 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -40.081 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -405.772637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.772637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.772637 (E_RNA) where: Base-Base interactions energy: -262.948 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.216 local terms energy: -142.608037 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -357.555544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.555544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.555544 (E_RNA) where: Base-Base interactions energy: -228.328 where: short stacking energy: -99.089 Base-Backbone interact. energy: -0.581 local terms energy: -128.646245 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -258.765702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.765702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.765702 (E_RNA) where: Base-Base interactions energy: -123.429 where: short stacking energy: -80.502 Base-Backbone interact. energy: -0.486 local terms energy: -134.850739 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -176.265213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.265213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.265213 (E_RNA) where: Base-Base interactions energy: -73.904 where: short stacking energy: -66.356 Base-Backbone interact. energy: 1.998 local terms energy: -104.358720 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -5.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -174.716996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.716996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.716996 (E_RNA) where: Base-Base interactions energy: -60.722 where: short stacking energy: -55.786 Base-Backbone interact. energy: -0.246 local terms energy: -113.748755 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -559.532799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.532799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.532799 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -176.750 Base-Backbone interact. energy: 3.514 local terms energy: -184.795976 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -489.844116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.844116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.844116 (E_RNA) where: Base-Base interactions energy: -317.288 where: short stacking energy: -168.284 Base-Backbone interact. energy: -1.605 local terms energy: -170.951919 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -465.145830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.145830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.145830 (E_RNA) where: Base-Base interactions energy: -301.054 where: short stacking energy: -128.887 Base-Backbone interact. energy: -1.773 local terms energy: -162.319313 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -427.164026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.164026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.164026 (E_RNA) where: Base-Base interactions energy: -278.585 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.885 local terms energy: -147.694710 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -21.235 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -360.338434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.338434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.338434 (E_RNA) where: Base-Base interactions energy: -222.463 where: short stacking energy: -101.693 Base-Backbone interact. energy: -0.877 local terms energy: -136.997990 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -217.078413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.078413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.078413 (E_RNA) where: Base-Base interactions energy: -105.723 where: short stacking energy: -61.078 Base-Backbone interact. energy: -0.771 local terms energy: -110.584345 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -4.955 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -173.989694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.989694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.989694 (E_RNA) where: Base-Base interactions energy: -59.546 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.389 local terms energy: -114.054097 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -158.245023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.245023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.245023 (E_RNA) where: Base-Base interactions energy: -42.006 where: short stacking energy: -32.111 Base-Backbone interact. energy: -0.930 local terms energy: -115.309906 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: 6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -557.033878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.033878 (E_RNA) where: Base-Base interactions energy: -381.841 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.878 local terms energy: -174.314976 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -493.903785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.903785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.903785 (E_RNA) where: Base-Base interactions energy: -312.826 where: short stacking energy: -146.240 Base-Backbone interact. energy: -1.028 local terms energy: -180.049470 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -31.127 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: 5 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -434.461195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.461195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.461195 (E_RNA) where: Base-Base interactions energy: -289.949 where: short stacking energy: -117.657 Base-Backbone interact. energy: -0.410 local terms energy: -144.102067 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -13.138 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: 1 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -428.686372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.686372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.686372 (E_RNA) where: Base-Base interactions energy: -265.667 where: short stacking energy: -119.797 Base-Backbone interact. energy: -1.615 local terms energy: -161.404165 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -22.844 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: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -347.877459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.877459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.877459 (E_RNA) where: Base-Base interactions energy: -215.210 where: short stacking energy: -113.820 Base-Backbone interact. energy: -0.704 local terms energy: -131.963201 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -20.004 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: 4 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -243.363545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.363545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.363545 (E_RNA) where: Base-Base interactions energy: -116.598 where: short stacking energy: -85.305 Base-Backbone interact. energy: -1.632 local terms energy: -125.133546 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -162.314204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.314204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.314204 (E_RNA) where: Base-Base interactions energy: -60.692 where: short stacking energy: -52.434 Base-Backbone interact. energy: -1.139 local terms energy: -100.483246 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -163.878848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.878848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.878848 (E_RNA) where: Base-Base interactions energy: -53.272 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.278 local terms energy: -110.328130 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -561.780769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.780769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780769 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.768 local terms energy: -186.579686 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -486.120614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.120614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.120614 (E_RNA) where: Base-Base interactions energy: -306.913 where: short stacking energy: -137.751 Base-Backbone interact. energy: -2.056 local terms energy: -177.151931 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -33.928 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: 1 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -455.063289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.063289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.063289 (E_RNA) where: Base-Base interactions energy: -295.136 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.466 local terms energy: -159.461265 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -444.491420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.491420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.491420 (E_RNA) where: Base-Base interactions energy: -286.820 where: short stacking energy: -141.578 Base-Backbone interact. energy: -0.287 local terms energy: -157.384716 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -348.889589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.889589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.889589 (E_RNA) where: Base-Base interactions energy: -204.523 where: short stacking energy: -110.226 Base-Backbone interact. energy: -2.664 local terms energy: -141.702857 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -28.894 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -240.926361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.926361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.926361 (E_RNA) where: Base-Base interactions energy: -110.475 where: short stacking energy: -72.704 Base-Backbone interact. energy: -0.400 local terms energy: -130.052090 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -171.586155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.586155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.586155 (E_RNA) where: Base-Base interactions energy: -70.472 where: short stacking energy: -55.242 Base-Backbone interact. energy: 2.371 local terms energy: -103.485919 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: 5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -145.369833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.369833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.369833 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.895 local terms energy: -99.682690 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: 9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -560.678712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.678712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.678712 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.882 local terms energy: -184.939290 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -478.176946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.176946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.176946 (E_RNA) where: Base-Base interactions energy: -310.155 where: short stacking energy: -141.856 Base-Backbone interact. energy: -0.776 local terms energy: -167.245975 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -33.625 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: 1 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -448.473094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.473094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.473094 (E_RNA) where: Base-Base interactions energy: -290.156 where: short stacking energy: -133.204 Base-Backbone interact. energy: -0.973 local terms energy: -157.344166 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -430.251744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.251744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.251744 (E_RNA) where: Base-Base interactions energy: -255.407 where: short stacking energy: -136.118 Base-Backbone interact. energy: -1.233 local terms energy: -173.611674 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -349.101448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.101448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.101448 (E_RNA) where: Base-Base interactions energy: -200.875 where: short stacking energy: -83.429 Base-Backbone interact. energy: -2.504 local terms energy: -145.722767 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -219.087299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.087299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.087299 (E_RNA) where: Base-Base interactions energy: -110.251 where: short stacking energy: -59.608 Base-Backbone interact. energy: -0.025 local terms energy: -108.811710 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: 6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -179.174525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.174525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.174525 (E_RNA) where: Base-Base interactions energy: -69.415 where: short stacking energy: -53.532 Base-Backbone interact. energy: -1.075 local terms energy: -108.684420 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -28.807 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: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -150.937525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.937525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.937525 (E_RNA) where: Base-Base interactions energy: -57.501 where: short stacking energy: -35.577 Base-Backbone interact. energy: 2.380 local terms energy: -95.816255 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: 20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -569.849248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.849248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.849248 (E_RNA) where: Base-Base interactions energy: -399.597 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.330 local terms energy: -169.922702 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.612 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: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -471.212157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.212157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.212157 (E_RNA) where: Base-Base interactions energy: -289.970 where: short stacking energy: -151.161 Base-Backbone interact. energy: -1.464 local terms energy: -179.778101 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -37.157 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: 108 Temperature: 1.028571 Total energy: -450.022556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.022556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.022556 (E_RNA) where: Base-Base interactions energy: -293.212 where: short stacking energy: -131.527 Base-Backbone interact. energy: -1.176 local terms energy: -155.635162 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -429.414224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.414224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.414224 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -146.251 Base-Backbone interact. energy: -1.106 local terms energy: -168.345496 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -353.243971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.243971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.243971 (E_RNA) where: Base-Base interactions energy: -199.034 where: short stacking energy: -110.115 Base-Backbone interact. energy: 2.067 local terms energy: -156.276896 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -203.099242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.099242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.099242 (E_RNA) where: Base-Base interactions energy: -76.628 where: short stacking energy: -52.028 Base-Backbone interact. energy: -0.068 local terms energy: -126.403127 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: 2.863 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: 6 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -190.375048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.375048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.375048 (E_RNA) where: Base-Base interactions energy: -99.000 where: short stacking energy: -45.371 Base-Backbone interact. energy: 1.320 local terms energy: -92.695018 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: 6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -177.323137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.323137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.323137 (E_RNA) where: Base-Base interactions energy: -77.821 where: short stacking energy: -50.216 Base-Backbone interact. energy: 1.470 local terms energy: -100.972537 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: 6.689 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: 109 Temperature: 0.900000 Total energy: -568.069641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.069641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069641 (E_RNA) where: Base-Base interactions energy: -379.022 where: short stacking energy: -158.379 Base-Backbone interact. energy: -1.083 local terms energy: -187.964377 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -40.518 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: 2 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -456.248628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.248628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.248628 (E_RNA) where: Base-Base interactions energy: -287.994 where: short stacking energy: -142.026 Base-Backbone interact. energy: 0.359 local terms energy: -168.613847 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -36.869 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: 1 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -454.536357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.536357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.536357 (E_RNA) where: Base-Base interactions energy: -291.010 where: short stacking energy: -127.372 Base-Backbone interact. energy: -1.455 local terms energy: -162.071656 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -395.885635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.885635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.885635 (E_RNA) where: Base-Base interactions energy: -239.908 where: short stacking energy: -100.494 Base-Backbone interact. energy: 2.174 local terms energy: -158.151702 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -22.752 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: 8 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -333.628828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.628828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.628828 (E_RNA) where: Base-Base interactions energy: -192.078 where: short stacking energy: -101.180 Base-Backbone interact. energy: 2.290 local terms energy: -143.841448 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -9.022 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: 6 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -175.287400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.287400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.287400 (E_RNA) where: Base-Base interactions energy: -59.340 where: short stacking energy: -58.274 Base-Backbone interact. energy: -0.261 local terms energy: -115.685725 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -0.374 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -222.354763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.354763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.354763 (E_RNA) where: Base-Base interactions energy: -103.586 where: short stacking energy: -67.315 Base-Backbone interact. energy: -1.389 local terms energy: -117.380360 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -10.546 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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -165.201703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.201703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.201703 (E_RNA) where: Base-Base interactions energy: -73.223 where: short stacking energy: -53.714 Base-Backbone interact. energy: 1.601 local terms energy: -93.579350 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.007 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: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -589.096927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.096927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.096927 (E_RNA) where: Base-Base interactions energy: -401.544 where: short stacking energy: -179.978 Base-Backbone interact. energy: -1.080 local terms energy: -186.473397 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -463.686795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.686795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.686795 (E_RNA) where: Base-Base interactions energy: -293.358 where: short stacking energy: -144.636 Base-Backbone interact. energy: -1.247 local terms energy: -169.081419 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -468.715424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.715424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.715424 (E_RNA) where: Base-Base interactions energy: -320.214 where: short stacking energy: -141.581 Base-Backbone interact. energy: -1.156 local terms energy: -147.345366 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -402.585911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.585911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.585911 (E_RNA) where: Base-Base interactions energy: -256.105 where: short stacking energy: -126.350 Base-Backbone interact. energy: 5.145 local terms energy: -151.625722 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -21.880 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: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -317.972913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.972913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.972913 (E_RNA) where: Base-Base interactions energy: -179.853 where: short stacking energy: -99.463 Base-Backbone interact. energy: -1.381 local terms energy: -136.739361 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -4.184 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: 6 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -192.796629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.796629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.796629 (E_RNA) where: Base-Base interactions energy: -73.727 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.493 local terms energy: -118.576927 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -17.952 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: 7 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -175.779653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.779653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.779653 (E_RNA) where: Base-Base interactions energy: -63.259 where: short stacking energy: -42.714 Base-Backbone interact. energy: -0.599 local terms energy: -111.921770 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: 8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -232.735258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.735258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.735258 (E_RNA) where: Base-Base interactions energy: -109.254 where: short stacking energy: -74.197 Base-Backbone interact. energy: -0.282 local terms energy: -123.198910 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -13.926 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: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -572.537793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537793 (E_RNA) where: Base-Base interactions energy: -384.501 where: short stacking energy: -167.733 Base-Backbone interact. energy: -1.336 local terms energy: -186.700313 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -45.887 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: 1 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -472.193920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.193920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.193920 (E_RNA) where: Base-Base interactions energy: -309.345 where: short stacking energy: -135.341 Base-Backbone interact. energy: -1.121 local terms energy: -161.727116 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -435.667353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.667353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.667353 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -128.151 Base-Backbone interact. energy: -1.073 local terms energy: -162.418802 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -29.920 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -405.482584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.482584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.482584 (E_RNA) where: Base-Base interactions energy: -258.159 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.261 local terms energy: -147.061717 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -351.673663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.673663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.673663 (E_RNA) where: Base-Base interactions energy: -203.029 where: short stacking energy: -111.050 Base-Backbone interact. energy: 2.108 local terms energy: -150.752945 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -180.832046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.832046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.832046 (E_RNA) where: Base-Base interactions energy: -53.045 where: short stacking energy: -49.495 Base-Backbone interact. energy: -0.541 local terms energy: -127.246361 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: 4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -166.769573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.769573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.769573 (E_RNA) where: Base-Base interactions energy: -54.371 where: short stacking energy: -41.452 Base-Backbone interact. energy: -0.238 local terms energy: -112.160637 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -23.287 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: 111 Temperature: 1.350000 Total energy: -213.820687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.820687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.820687 (E_RNA) where: Base-Base interactions energy: -95.265 where: short stacking energy: -50.041 Base-Backbone interact. energy: 1.076 local terms energy: -119.632152 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -565.808002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.808002 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.981 local terms energy: -181.552112 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -466.636143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.636143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.636143 (E_RNA) where: Base-Base interactions energy: -300.980 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.660 local terms energy: -164.996122 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -431.757374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.757374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.757374 (E_RNA) where: Base-Base interactions energy: -266.943 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.805 local terms energy: -164.009375 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -21.046 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -410.316633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.316633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.316633 (E_RNA) where: Base-Base interactions energy: -265.020 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.684 local terms energy: -144.612234 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -338.072244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.072244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.072244 (E_RNA) where: Base-Base interactions energy: -189.488 where: short stacking energy: -83.217 Base-Backbone interact. energy: -0.623 local terms energy: -147.961208 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -181.567890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.567890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.567890 (E_RNA) where: Base-Base interactions energy: -56.169 where: short stacking energy: -51.069 Base-Backbone interact. energy: -1.020 local terms energy: -124.379000 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: 5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -202.526070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.526070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.526070 (E_RNA) where: Base-Base interactions energy: -99.934 where: short stacking energy: -59.741 Base-Backbone interact. energy: -0.987 local terms energy: -101.605329 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: 3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -187.485514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.485514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.485514 (E_RNA) where: Base-Base interactions energy: -72.261 where: short stacking energy: -69.948 Base-Backbone interact. energy: -0.362 local terms energy: -114.862284 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -568.763761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763761 (E_RNA) where: Base-Base interactions energy: -381.145 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.712 local terms energy: -186.906342 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -39.875 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: 1 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -479.369805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.369805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.369805 (E_RNA) where: Base-Base interactions energy: -305.548 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.762 local terms energy: -173.059926 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -24.815 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: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -477.428112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.428112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.428112 (E_RNA) where: Base-Base interactions energy: -309.860 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.494 local terms energy: -167.073838 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -418.647672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.647672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.647672 (E_RNA) where: Base-Base interactions energy: -257.915 where: short stacking energy: -129.586 Base-Backbone interact. energy: -0.441 local terms energy: -160.291713 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -338.445798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.445798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.445798 (E_RNA) where: Base-Base interactions energy: -199.201 where: short stacking energy: -107.145 Base-Backbone interact. energy: 0.949 local terms energy: -140.193901 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -196.672246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.672246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.672246 (E_RNA) where: Base-Base interactions energy: -89.986 where: short stacking energy: -53.665 Base-Backbone interact. energy: 1.417 local terms energy: -108.102697 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: 8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -166.789980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.789980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.789980 (E_RNA) where: Base-Base interactions energy: -49.835 where: short stacking energy: -46.705 Base-Backbone interact. energy: -0.083 local terms energy: -116.871441 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: 7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -160.606111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.606111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.606111 (E_RNA) where: Base-Base interactions energy: -56.724 where: short stacking energy: -43.033 Base-Backbone interact. energy: -1.089 local terms energy: -102.792316 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: 6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -576.777427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.777427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.777427 (E_RNA) where: Base-Base interactions energy: -386.576 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.615 local terms energy: -189.586554 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -40.445 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: 1 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -491.807310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.807310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.807310 (E_RNA) where: Base-Base interactions energy: -322.936 where: short stacking energy: -145.586 Base-Backbone interact. energy: -2.601 local terms energy: -166.270618 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -461.225358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.225358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.225358 (E_RNA) where: Base-Base interactions energy: -292.122 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.698 local terms energy: -168.405280 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -418.704269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.704269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.704269 (E_RNA) where: Base-Base interactions energy: -267.240 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.212 local terms energy: -151.252126 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -16.603 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: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -335.567717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.567717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.567717 (E_RNA) where: Base-Base interactions energy: -198.538 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.842 local terms energy: -136.187417 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -203.138236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.138236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.138236 (E_RNA) where: Base-Base interactions energy: -97.435 where: short stacking energy: -58.997 Base-Backbone interact. energy: 1.363 local terms energy: -107.065986 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.821 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -152.014287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.014287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.014287 (E_RNA) where: Base-Base interactions energy: -47.611 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.803 local terms energy: -103.600282 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: 2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -163.475575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.475575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.475575 (E_RNA) where: Base-Base interactions energy: -62.867 where: short stacking energy: -43.054 Base-Backbone interact. energy: 5.234 local terms energy: -105.842793 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -13.207 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: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -563.844853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844853 (E_RNA) where: Base-Base interactions energy: -384.789 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.801 local terms energy: -178.254669 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -500.829332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.829332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.829332 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -140.928 Base-Backbone interact. energy: -2.105 local terms energy: -169.648190 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -475.923291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.923291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.923291 (E_RNA) where: Base-Base interactions energy: -311.629 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.377 local terms energy: -163.916901 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -33.838 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: 2 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -424.777910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.777910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.777910 (E_RNA) where: Base-Base interactions energy: -257.627 where: short stacking energy: -138.440 Base-Backbone interact. energy: -1.206 local terms energy: -165.944297 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -379.005418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.005418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.005418 (E_RNA) where: Base-Base interactions energy: -221.764 where: short stacking energy: -121.397 Base-Backbone interact. energy: 1.812 local terms energy: -159.053648 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -174.337537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.337537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.337537 (E_RNA) where: Base-Base interactions energy: -63.913 where: short stacking energy: -47.141 Base-Backbone interact. energy: -0.455 local terms energy: -109.969727 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: 12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -186.842968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.842968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.842968 (E_RNA) where: Base-Base interactions energy: -67.213 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.793 local terms energy: -118.836436 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -2.193 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: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -146.750605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.750605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.750605 (E_RNA) where: Base-Base interactions energy: -39.970 where: short stacking energy: -37.088 Base-Backbone interact. energy: -0.419 local terms energy: -106.361885 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: 8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -578.613029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613029 (E_RNA) where: Base-Base interactions energy: -392.179 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.592 local terms energy: -185.841793 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -42.919 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: 1 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -484.923734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.923734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.923734 (E_RNA) where: Base-Base interactions energy: -321.270 where: short stacking energy: -141.158 Base-Backbone interact. energy: -1.458 local terms energy: -162.196432 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -472.300394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.300394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.300394 (E_RNA) where: Base-Base interactions energy: -301.399 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.835 local terms energy: -170.066481 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -432.926455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.926455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.926455 (E_RNA) where: Base-Base interactions energy: -274.515 where: short stacking energy: -126.895 Base-Backbone interact. energy: -1.197 local terms energy: -157.214526 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -348.164560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.164560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.164560 (E_RNA) where: Base-Base interactions energy: -209.347 where: short stacking energy: -99.562 Base-Backbone interact. energy: -2.102 local terms energy: -136.716392 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -227.779572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.779572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.779572 (E_RNA) where: Base-Base interactions energy: -97.753 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.905 local terms energy: -129.121736 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -19.922 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -179.687934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.687934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.687934 (E_RNA) where: Base-Base interactions energy: -69.695 where: short stacking energy: -63.950 Base-Backbone interact. energy: -0.080 local terms energy: -109.912112 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: 1.555 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: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -168.725059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.725059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.725059 (E_RNA) where: Base-Base interactions energy: -44.964 where: short stacking energy: -35.597 Base-Backbone interact. energy: -1.434 local terms energy: -122.327497 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -600.001764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.001764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001764 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -187.838 Base-Backbone interact. energy: -0.157 local terms energy: -195.807473 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -507.675482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.675482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.675482 (E_RNA) where: Base-Base interactions energy: -340.396 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.729 local terms energy: -166.550342 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -450.424346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.424346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.424346 (E_RNA) where: Base-Base interactions energy: -274.713 where: short stacking energy: -136.049 Base-Backbone interact. energy: -1.851 local terms energy: -173.860042 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -431.287142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.287142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.287142 (E_RNA) where: Base-Base interactions energy: -278.746 where: short stacking energy: -123.597 Base-Backbone interact. energy: -2.096 local terms energy: -150.444743 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -27.187 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: 8 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -347.246745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.246745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.246745 (E_RNA) where: Base-Base interactions energy: -198.130 where: short stacking energy: -101.438 Base-Backbone interact. energy: -0.474 local terms energy: -148.642720 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -221.388844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.388844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.388844 (E_RNA) where: Base-Base interactions energy: -86.265 where: short stacking energy: -76.575 Base-Backbone interact. energy: -0.475 local terms energy: -134.648873 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -180.259815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.259815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.259815 (E_RNA) where: Base-Base interactions energy: -82.837 where: short stacking energy: -61.734 Base-Backbone interact. energy: -1.839 local terms energy: -95.583787 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -155.670338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.670338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.670338 (E_RNA) where: Base-Base interactions energy: -64.073 where: short stacking energy: -58.447 Base-Backbone interact. energy: 1.113 local terms energy: -92.710648 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: 3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -578.916781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916781 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -173.876 Base-Backbone interact. energy: 0.201 local terms energy: -189.245685 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -499.703384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.703384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.703384 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -136.581 Base-Backbone interact. energy: -2.167 local terms energy: -182.216135 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -31.478 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: 5 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -453.046437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.046437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.046437 (E_RNA) where: Base-Base interactions energy: -291.287 where: short stacking energy: -129.208 Base-Backbone interact. energy: -1.210 local terms energy: -160.549154 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -28.483 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: 2 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -414.526068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.526068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.526068 (E_RNA) where: Base-Base interactions energy: -261.544 where: short stacking energy: -110.583 Base-Backbone interact. energy: 0.696 local terms energy: -153.678550 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -17.383 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: 8 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -356.984195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.984195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.984195 (E_RNA) where: Base-Base interactions energy: -208.770 where: short stacking energy: -101.485 Base-Backbone interact. energy: 2.379 local terms energy: -150.593808 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -15.559 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: 6 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -202.526862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.526862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.526862 (E_RNA) where: Base-Base interactions energy: -80.979 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.464 local terms energy: -121.083901 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -1.070 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: 7 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -189.038593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.038593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.038593 (E_RNA) where: Base-Base interactions energy: -77.453 where: short stacking energy: -68.619 Base-Backbone interact. energy: -0.535 local terms energy: -111.051251 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -5.427 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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -147.029024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.029024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.029024 (E_RNA) where: Base-Base interactions energy: -54.376 where: short stacking energy: -36.218 Base-Backbone interact. energy: -0.925 local terms energy: -91.727903 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: 9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -572.477038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.477038 (E_RNA) where: Base-Base interactions energy: -365.172 where: short stacking energy: -175.165 Base-Backbone interact. energy: -2.325 local terms energy: -204.980602 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -489.950716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.950716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.950716 (E_RNA) where: Base-Base interactions energy: -324.197 where: short stacking energy: -144.557 Base-Backbone interact. energy: -2.702 local terms energy: -163.051746 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -30.624 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: 5 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -494.610226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.610226 (E_RNA) where: Base-Base interactions energy: -317.386 where: short stacking energy: -147.143 Base-Backbone interact. energy: -1.706 local terms energy: -175.518286 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -390.459582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.459582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.459582 (E_RNA) where: Base-Base interactions energy: -245.184 where: short stacking energy: -112.649 Base-Backbone interact. energy: -2.694 local terms energy: -142.580987 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -17.576 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: 8 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -336.897001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.897001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.897001 (E_RNA) where: Base-Base interactions energy: -199.232 where: short stacking energy: -89.247 Base-Backbone interact. energy: 1.495 local terms energy: -139.160257 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -176.078650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.078650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.078650 (E_RNA) where: Base-Base interactions energy: -51.968 where: short stacking energy: -52.168 Base-Backbone interact. energy: 1.387 local terms energy: -125.498040 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -182.291856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.291856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.291856 (E_RNA) where: Base-Base interactions energy: -62.646 where: short stacking energy: -49.458 Base-Backbone interact. energy: -2.181 local terms energy: -117.464462 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.540 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: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -171.411991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.411991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.411991 (E_RNA) where: Base-Base interactions energy: -68.829 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.832 local terms energy: -101.750837 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: 3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -569.103375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.103375 (E_RNA) where: Base-Base interactions energy: -373.158 where: short stacking energy: -164.010 Base-Backbone interact. energy: -2.700 local terms energy: -193.245917 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -514.769001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.769001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.769001 (E_RNA) where: Base-Base interactions energy: -338.748 where: short stacking energy: -154.240 Base-Backbone interact. energy: -3.263 local terms energy: -172.757838 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -493.821609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.821609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.821609 (E_RNA) where: Base-Base interactions energy: -310.295 where: short stacking energy: -139.551 Base-Backbone interact. energy: -1.118 local terms energy: -182.408407 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -33.819 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: 2 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -387.577556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.577556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.577556 (E_RNA) where: Base-Base interactions energy: -217.508 where: short stacking energy: -119.908 Base-Backbone interact. energy: 1.253 local terms energy: -171.322201 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -25.206 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: 8 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -373.496819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.496819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.496819 (E_RNA) where: Base-Base interactions energy: -236.684 where: short stacking energy: -126.964 Base-Backbone interact. energy: -1.646 local terms energy: -135.166730 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -192.948079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.948079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.948079 (E_RNA) where: Base-Base interactions energy: -81.224 where: short stacking energy: -79.154 Base-Backbone interact. energy: 0.284 local terms energy: -112.008101 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -196.975260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.975260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.975260 (E_RNA) where: Base-Base interactions energy: -93.358 where: short stacking energy: -71.030 Base-Backbone interact. energy: 0.907 local terms energy: -104.524018 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: 0.588 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -189.824437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.824437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.824437 (E_RNA) where: Base-Base interactions energy: -75.563 where: short stacking energy: -51.148 Base-Backbone interact. energy: -0.863 local terms energy: -113.398010 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: 11.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -566.535119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.535119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.535119 (E_RNA) where: Base-Base interactions energy: -375.594 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.242 local terms energy: -190.698787 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -503.397546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.397546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.397546 (E_RNA) where: Base-Base interactions energy: -328.034 where: short stacking energy: -146.448 Base-Backbone interact. energy: 0.304 local terms energy: -175.668191 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -27.761 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: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -488.860960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.860960 (E_RNA) where: Base-Base interactions energy: -324.806 where: short stacking energy: -161.142 Base-Backbone interact. energy: -1.614 local terms energy: -162.440860 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -393.028433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.028433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.028433 (E_RNA) where: Base-Base interactions energy: -240.156 where: short stacking energy: -122.637 Base-Backbone interact. energy: 0.305 local terms energy: -153.177505 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -354.188449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.188449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.188449 (E_RNA) where: Base-Base interactions energy: -213.457 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.835 local terms energy: -139.895893 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -216.850861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.850861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.850861 (E_RNA) where: Base-Base interactions energy: -85.976 where: short stacking energy: -62.234 Base-Backbone interact. energy: -0.777 local terms energy: -130.097641 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -3.093 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: 6 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -198.641567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.641567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.641567 (E_RNA) where: Base-Base interactions energy: -67.316 where: short stacking energy: -66.048 Base-Backbone interact. energy: 1.098 local terms energy: -132.423045 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -10.126 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: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -169.623054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.623054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.623054 (E_RNA) where: Base-Base interactions energy: -64.586 where: short stacking energy: -50.056 Base-Backbone interact. energy: -1.405 local terms energy: -103.631972 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: 8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -558.709831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.709831 (E_RNA) where: Base-Base interactions energy: -375.206 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.722 local terms energy: -182.781694 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -41.316 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -501.282015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.282015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.282015 (E_RNA) where: Base-Base interactions energy: -342.007 where: short stacking energy: -157.068 Base-Backbone interact. energy: 1.031 local terms energy: -160.306155 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -488.582334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.582334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.582334 (E_RNA) where: Base-Base interactions energy: -316.146 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.780 local terms energy: -171.656494 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -382.714470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.714470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.714470 (E_RNA) where: Base-Base interactions energy: -216.598 where: short stacking energy: -110.067 Base-Backbone interact. energy: -1.327 local terms energy: -164.789664 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -22.808 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: 8 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -334.756044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.756044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.756044 (E_RNA) where: Base-Base interactions energy: -195.740 where: short stacking energy: -95.612 Base-Backbone interact. energy: -0.544 local terms energy: -138.472538 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -186.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.284591 (E_RNA) where: Base-Base interactions energy: -69.769 where: short stacking energy: -68.426 Base-Backbone interact. energy: -0.575 local terms energy: -115.940610 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -175.836063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.836063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.836063 (E_RNA) where: Base-Base interactions energy: -77.267 where: short stacking energy: -52.859 Base-Backbone interact. energy: -1.005 local terms energy: -97.564068 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -6.770 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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -172.619757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.619757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.619757 (E_RNA) where: Base-Base interactions energy: -69.926 where: short stacking energy: -63.243 Base-Backbone interact. energy: -0.488 local terms energy: -102.205870 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -571.112351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112351 (E_RNA) where: Base-Base interactions energy: -382.887 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.631 local terms energy: -187.594406 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -506.064083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.064083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064083 (E_RNA) where: Base-Base interactions energy: -334.348 where: short stacking energy: -143.137 Base-Backbone interact. energy: 0.014 local terms energy: -171.729280 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -467.524089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.524089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.524089 (E_RNA) where: Base-Base interactions energy: -315.477 where: short stacking energy: -133.554 Base-Backbone interact. energy: -2.744 local terms energy: -149.303485 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -387.183057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.183057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.183057 (E_RNA) where: Base-Base interactions energy: -245.517 where: short stacking energy: -132.515 Base-Backbone interact. energy: 0.644 local terms energy: -142.310008 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -375.376610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.376610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.376610 (E_RNA) where: Base-Base interactions energy: -226.414 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.275 local terms energy: -148.687180 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -26.051 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: 4 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -172.875543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.875543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.875543 (E_RNA) where: Base-Base interactions energy: -74.612 where: short stacking energy: -44.386 Base-Backbone interact. energy: 6.457 local terms energy: -104.720682 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: 7.926 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: 123 Temperature: 1.285714 Total energy: -180.519841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.519841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.519841 (E_RNA) where: Base-Base interactions energy: -78.902 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.466 local terms energy: -101.151774 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: 7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -183.575413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.575413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.575413 (E_RNA) where: Base-Base interactions energy: -56.869 where: short stacking energy: -47.416 Base-Backbone interact. energy: -1.114 local terms energy: -125.592163 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -581.047357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.047357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047357 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.715 local terms energy: -194.938780 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -47.532 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: 5 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -506.775357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.775357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.775357 (E_RNA) where: Base-Base interactions energy: -329.065 where: short stacking energy: -139.467 Base-Backbone interact. energy: -1.477 local terms energy: -176.233684 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -447.192139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.192139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.192139 (E_RNA) where: Base-Base interactions energy: -286.944 where: short stacking energy: -118.914 Base-Backbone interact. energy: -2.691 local terms energy: -157.557173 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -404.669288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.669288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.669288 (E_RNA) where: Base-Base interactions energy: -236.193 where: short stacking energy: -124.227 Base-Backbone interact. energy: -0.928 local terms energy: -167.548191 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -28.515 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: 8 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -374.830128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.830128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.830128 (E_RNA) where: Base-Base interactions energy: -212.407 where: short stacking energy: -116.736 Base-Backbone interact. energy: -0.762 local terms energy: -161.661207 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -191.188658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.188658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.188658 (E_RNA) where: Base-Base interactions energy: -70.034 where: short stacking energy: -63.080 Base-Backbone interact. energy: -1.166 local terms energy: -119.988484 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -192.792060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.792060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.792060 (E_RNA) where: Base-Base interactions energy: -70.735 where: short stacking energy: -51.223 Base-Backbone interact. energy: -0.932 local terms energy: -121.124647 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -166.238405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.238405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.238405 (E_RNA) where: Base-Base interactions energy: -66.249 where: short stacking energy: -54.270 Base-Backbone interact. energy: 0.271 local terms energy: -100.260590 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -7.423 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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -599.154141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154141 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -174.634 Base-Backbone interact. energy: -1.257 local terms energy: -190.986011 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -531.347093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.347093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.347093 (E_RNA) where: Base-Base interactions energy: -354.697 where: short stacking energy: -142.013 Base-Backbone interact. energy: 0.132 local terms energy: -176.782868 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -453.522744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.522744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.522744 (E_RNA) where: Base-Base interactions energy: -288.626 where: short stacking energy: -128.334 Base-Backbone interact. energy: -2.559 local terms energy: -162.338468 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -23.575 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: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -413.591568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.591568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.591568 (E_RNA) where: Base-Base interactions energy: -239.678 where: short stacking energy: -137.970 Base-Backbone interact. energy: -0.640 local terms energy: -173.273032 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -36.114 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -379.621183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.621183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.621183 (E_RNA) where: Base-Base interactions energy: -230.200 where: short stacking energy: -113.699 Base-Backbone interact. energy: -0.722 local terms energy: -148.699648 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -182.995643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.995643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.995643 (E_RNA) where: Base-Base interactions energy: -80.009 where: short stacking energy: -67.254 Base-Backbone interact. energy: 1.131 local terms energy: -104.117898 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: 3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -196.978564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.978564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.978564 (E_RNA) where: Base-Base interactions energy: -83.275 where: short stacking energy: -71.713 Base-Backbone interact. energy: -1.030 local terms energy: -112.674383 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -13.332 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: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -170.550633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.550633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.550633 (E_RNA) where: Base-Base interactions energy: -66.151 where: short stacking energy: -59.746 Base-Backbone interact. energy: -1.506 local terms energy: -102.893978 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -12.123 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -595.063463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063463 (E_RNA) where: Base-Base interactions energy: -406.583 where: short stacking energy: -180.831 Base-Backbone interact. energy: -0.490 local terms energy: -187.990297 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -517.749309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.749309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.749309 (E_RNA) where: Base-Base interactions energy: -340.624 where: short stacking energy: -150.484 Base-Backbone interact. energy: -1.738 local terms energy: -175.387828 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -470.476082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.476082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.476082 (E_RNA) where: Base-Base interactions energy: -295.349 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.839 local terms energy: -174.287383 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -371.961204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.961204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.961204 (E_RNA) where: Base-Base interactions energy: -229.678 where: short stacking energy: -114.078 Base-Backbone interact. energy: -1.154 local terms energy: -141.129364 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -368.671444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.671444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.671444 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -96.842 Base-Backbone interact. energy: 5.199 local terms energy: -142.153735 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -196.555808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.555808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.555808 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -61.973 Base-Backbone interact. energy: -0.457 local terms energy: -132.683536 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -206.616187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.616187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.616187 (E_RNA) where: Base-Base interactions energy: -91.166 where: short stacking energy: -69.405 Base-Backbone interact. energy: 1.470 local terms energy: -116.920539 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -160.016412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.016412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.016412 (E_RNA) where: Base-Base interactions energy: -48.085 where: short stacking energy: -39.294 Base-Backbone interact. energy: 0.086 local terms energy: -112.017963 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: 13.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -586.185959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185959 (E_RNA) where: Base-Base interactions energy: -395.477 where: short stacking energy: -177.291 Base-Backbone interact. energy: -1.734 local terms energy: -188.975053 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -500.972455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.972455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.972455 (E_RNA) where: Base-Base interactions energy: -320.603 where: short stacking energy: -143.214 Base-Backbone interact. energy: -1.073 local terms energy: -179.296099 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -35.727 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: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -468.703946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.703946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.703946 (E_RNA) where: Base-Base interactions energy: -294.998 where: short stacking energy: -132.645 Base-Backbone interact. energy: -3.509 local terms energy: -170.196851 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -396.798024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.798024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.798024 (E_RNA) where: Base-Base interactions energy: -238.973 where: short stacking energy: -130.934 Base-Backbone interact. energy: 2.184 local terms energy: -160.009123 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -29.132 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: 2 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -351.437810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.437810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.437810 (E_RNA) where: Base-Base interactions energy: -202.992 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.636 local terms energy: -147.809143 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -25.060 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: 6 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -214.017542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.017542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.017542 (E_RNA) where: Base-Base interactions energy: -96.220 where: short stacking energy: -58.790 Base-Backbone interact. energy: -1.331 local terms energy: -116.465949 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: 3.804 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: 4 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -185.091324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.091324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.091324 (E_RNA) where: Base-Base interactions energy: -65.638 where: short stacking energy: -46.317 Base-Backbone interact. energy: 1.555 local terms energy: -121.008902 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -146.679352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.679352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.679352 (E_RNA) where: Base-Base interactions energy: -55.624 where: short stacking energy: -53.675 Base-Backbone interact. energy: 0.045 local terms energy: -91.099586 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: 4.079 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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -549.492356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.492356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492356 (E_RNA) where: Base-Base interactions energy: -359.487 where: short stacking energy: -181.939 Base-Backbone interact. energy: -0.674 local terms energy: -189.331871 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -506.217027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.217027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.217027 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -144.432 Base-Backbone interact. energy: -0.329 local terms energy: -185.028599 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -470.109749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.109749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.109749 (E_RNA) where: Base-Base interactions energy: -304.545 where: short stacking energy: -149.588 Base-Backbone interact. energy: -1.239 local terms energy: -164.325417 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -26.707 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: 8 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -384.395249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.395249 (E_RNA) where: Base-Base interactions energy: -226.601 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.368 local terms energy: -157.426221 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -308.067407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.067407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.067407 (E_RNA) where: Base-Base interactions energy: -180.701 where: short stacking energy: -91.017 Base-Backbone interact. energy: -0.550 local terms energy: -126.816349 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.905 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -218.499637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.499637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.499637 (E_RNA) where: Base-Base interactions energy: -85.558 where: short stacking energy: -55.156 Base-Backbone interact. energy: 0.010 local terms energy: -132.951689 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: 1.914 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: 4 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -201.123326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.123326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.123326 (E_RNA) where: Base-Base interactions energy: -77.238 where: short stacking energy: -74.817 Base-Backbone interact. energy: -0.989 local terms energy: -122.896117 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -157.334431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.334431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.334431 (E_RNA) where: Base-Base interactions energy: -57.695 where: short stacking energy: -41.729 Base-Backbone interact. energy: -0.339 local terms energy: -99.300008 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: 7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -541.729001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.729001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.729001 (E_RNA) where: Base-Base interactions energy: -352.514 where: short stacking energy: -149.789 Base-Backbone interact. energy: -1.396 local terms energy: -187.819477 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -503.097370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.097370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.097370 (E_RNA) where: Base-Base interactions energy: -335.638 where: short stacking energy: -144.990 Base-Backbone interact. energy: -1.653 local terms energy: -165.806719 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -41.852 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: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -465.320043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.320043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.320043 (E_RNA) where: Base-Base interactions energy: -310.849 where: short stacking energy: -149.601 Base-Backbone interact. energy: -1.009 local terms energy: -153.461177 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -374.624201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.624201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.624201 (E_RNA) where: Base-Base interactions energy: -211.764 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.776 local terms energy: -162.084401 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -16.738 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: 129 Temperature: 1.157143 Total energy: -306.292462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.292462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.292462 (E_RNA) where: Base-Base interactions energy: -168.737 where: short stacking energy: -87.697 Base-Backbone interact. energy: -1.168 local terms energy: -136.388069 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -11.584 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: 6 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -193.956644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.956644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.956644 (E_RNA) where: Base-Base interactions energy: -66.606 where: short stacking energy: -51.912 Base-Backbone interact. energy: 1.480 local terms energy: -128.831335 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: 4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -187.329026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.329026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.329026 (E_RNA) where: Base-Base interactions energy: -61.504 where: short stacking energy: -58.319 Base-Backbone interact. energy: -0.212 local terms energy: -125.613084 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -150.819258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.819258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.819258 (E_RNA) where: Base-Base interactions energy: -52.910 where: short stacking energy: -43.489 Base-Backbone interact. energy: -0.831 local terms energy: -97.078546 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -17.915 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: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -541.054402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.054402 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.062 local terms energy: -184.410476 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -493.642775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.642775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.642775 (E_RNA) where: Base-Base interactions energy: -322.262 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.079 local terms energy: -171.301835 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -450.772863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.772863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.772863 (E_RNA) where: Base-Base interactions energy: -284.082 where: short stacking energy: -130.772 Base-Backbone interact. energy: -1.312 local terms energy: -165.379375 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -362.291831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.291831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.291831 (E_RNA) where: Base-Base interactions energy: -220.687 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.554 local terms energy: -141.050790 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -316.626946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.626946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.626946 (E_RNA) where: Base-Base interactions energy: -172.270 where: short stacking energy: -97.399 Base-Backbone interact. energy: 0.313 local terms energy: -144.669371 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -196.419127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.419127 (E_RNA) where: Base-Base interactions energy: -90.928 where: short stacking energy: -67.398 Base-Backbone interact. energy: 0.103 local terms energy: -105.594227 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: 3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -165.309794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.309794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.309794 (E_RNA) where: Base-Base interactions energy: -64.744 where: short stacking energy: -56.396 Base-Backbone interact. energy: 0.313 local terms energy: -100.879182 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -159.388305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.388305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.388305 (E_RNA) where: Base-Base interactions energy: -43.451 where: short stacking energy: -45.905 Base-Backbone interact. energy: 1.406 local terms energy: -117.343065 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: 4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -538.791379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.791379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.791379 (E_RNA) where: Base-Base interactions energy: -344.649 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.912 local terms energy: -193.229874 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -515.556732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.556732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.556732 (E_RNA) where: Base-Base interactions energy: -345.240 where: short stacking energy: -174.330 Base-Backbone interact. energy: 0.227 local terms energy: -170.543746 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -466.220820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.220820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.220820 (E_RNA) where: Base-Base interactions energy: -299.497 where: short stacking energy: -135.788 Base-Backbone interact. energy: -1.354 local terms energy: -165.370414 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -356.274074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.274074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.274074 (E_RNA) where: Base-Base interactions energy: -197.769 where: short stacking energy: -110.951 Base-Backbone interact. energy: -2.957 local terms energy: -155.547740 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -377.199845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.199845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.199845 (E_RNA) where: Base-Base interactions energy: -222.747 where: short stacking energy: -122.571 Base-Backbone interact. energy: 0.939 local terms energy: -155.391708 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -21.336 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -166.847145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.847145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.847145 (E_RNA) where: Base-Base interactions energy: -64.735 where: short stacking energy: -54.854 Base-Backbone interact. energy: 2.026 local terms energy: -104.137541 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: 15.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -188.860954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.860954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.860954 (E_RNA) where: Base-Base interactions energy: -76.710 where: short stacking energy: -45.626 Base-Backbone interact. energy: -0.579 local terms energy: -111.572571 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -165.264400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.264400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.264400 (E_RNA) where: Base-Base interactions energy: -57.008 where: short stacking energy: -49.664 Base-Backbone interact. energy: 1.392 local terms energy: -109.649235 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: 5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -556.281164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.281164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.281164 (E_RNA) where: Base-Base interactions energy: -356.977 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.676 local terms energy: -198.627617 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -509.142487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.142487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.142487 (E_RNA) where: Base-Base interactions energy: -323.090 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.461 local terms energy: -185.591397 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -30.579 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -465.418183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.418183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.418183 (E_RNA) where: Base-Base interactions energy: -301.814 where: short stacking energy: -125.856 Base-Backbone interact. energy: -0.395 local terms energy: -163.209736 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -318.137499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.137499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.137499 (E_RNA) where: Base-Base interactions energy: -183.478 where: short stacking energy: -91.891 Base-Backbone interact. energy: -1.145 local terms energy: -133.514724 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -368.595108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.595108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.595108 (E_RNA) where: Base-Base interactions energy: -217.146 where: short stacking energy: -109.907 Base-Backbone interact. energy: 1.828 local terms energy: -153.277176 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -173.408023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.408023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.408023 (E_RNA) where: Base-Base interactions energy: -73.858 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.840 local terms energy: -98.709780 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.605 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: 7 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -166.388727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.388727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.388727 (E_RNA) where: Base-Base interactions energy: -50.648 where: short stacking energy: -41.304 Base-Backbone interact. energy: 0.675 local terms energy: -116.416046 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -5.472 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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -156.003833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.003833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.003833 (E_RNA) where: Base-Base interactions energy: -72.346 where: short stacking energy: -34.432 Base-Backbone interact. energy: 1.136 local terms energy: -84.794122 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: 23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -549.625262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.625262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625262 (E_RNA) where: Base-Base interactions energy: -358.654 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.679 local terms energy: -190.291841 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -37.638 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: 5 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -518.109752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.109752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.109752 (E_RNA) where: Base-Base interactions energy: -327.775 where: short stacking energy: -147.551 Base-Backbone interact. energy: -1.456 local terms energy: -188.878351 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -480.755034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.755034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.755034 (E_RNA) where: Base-Base interactions energy: -306.242 where: short stacking energy: -140.709 Base-Backbone interact. energy: -1.346 local terms energy: -173.166493 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -393.117442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.117442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.117442 (E_RNA) where: Base-Base interactions energy: -245.076 where: short stacking energy: -123.646 Base-Backbone interact. energy: 4.892 local terms energy: -152.933479 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -304.899893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.899893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.899893 (E_RNA) where: Base-Base interactions energy: -169.739 where: short stacking energy: -77.110 Base-Backbone interact. energy: -1.825 local terms energy: -133.336141 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -175.361922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.361922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.361922 (E_RNA) where: Base-Base interactions energy: -62.047 where: short stacking energy: -56.532 Base-Backbone interact. energy: -0.326 local terms energy: -112.988912 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -25.085 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -192.237858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.237858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.237858 (E_RNA) where: Base-Base interactions energy: -71.084 where: short stacking energy: -41.650 Base-Backbone interact. energy: 6.928 local terms energy: -128.081277 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -177.888870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.888870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.888870 (E_RNA) where: Base-Base interactions energy: -76.854 where: short stacking energy: -47.142 Base-Backbone interact. energy: 0.631 local terms energy: -101.665875 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: 2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -538.852860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852860 (E_RNA) where: Base-Base interactions energy: -352.063 where: short stacking energy: -159.734 Base-Backbone interact. energy: 0.459 local terms energy: -187.248988 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -479.076495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.076495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.076495 (E_RNA) where: Base-Base interactions energy: -311.583 where: short stacking energy: -139.305 Base-Backbone interact. energy: -1.944 local terms energy: -165.549037 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -30.768 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: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -456.422722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.422722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.422722 (E_RNA) where: Base-Base interactions energy: -301.870 where: short stacking energy: -134.777 Base-Backbone interact. energy: 2.377 local terms energy: -156.929915 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -27.137 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -384.819229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.819229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.819229 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -97.404 Base-Backbone interact. energy: -0.822 local terms energy: -145.579194 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -12.937 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: 2 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -326.809499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.809499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.809499 (E_RNA) where: Base-Base interactions energy: -186.573 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.902 local terms energy: -139.334668 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -209.250474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.250474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.250474 (E_RNA) where: Base-Base interactions energy: -88.927 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.557 local terms energy: -119.765862 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -189.926645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.926645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.926645 (E_RNA) where: Base-Base interactions energy: -68.543 where: short stacking energy: -56.091 Base-Backbone interact. energy: -0.573 local terms energy: -120.811216 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: 2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -168.935531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.935531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.935531 (E_RNA) where: Base-Base interactions energy: -56.116 where: short stacking energy: -43.096 Base-Backbone interact. energy: 1.379 local terms energy: -114.198870 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -558.355454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355454 (E_RNA) where: Base-Base interactions energy: -374.779 where: short stacking energy: -156.796 Base-Backbone interact. energy: 1.529 local terms energy: -185.105362 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -471.563549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.563549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.563549 (E_RNA) where: Base-Base interactions energy: -299.384 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.204 local terms energy: -171.975334 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -481.303673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.303673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.303673 (E_RNA) where: Base-Base interactions energy: -315.285 where: short stacking energy: -142.716 Base-Backbone interact. energy: -0.605 local terms energy: -165.413517 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -376.746308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.746308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.746308 (E_RNA) where: Base-Base interactions energy: -220.490 where: short stacking energy: -120.391 Base-Backbone interact. energy: -0.265 local terms energy: -155.991739 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -357.549417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.549417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.549417 (E_RNA) where: Base-Base interactions energy: -214.386 where: short stacking energy: -115.849 Base-Backbone interact. energy: -1.201 local terms energy: -141.962164 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -13.916 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: 135 Temperature: 1.221429 Total energy: -189.902382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.902382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.902382 (E_RNA) where: Base-Base interactions energy: -70.040 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.497 local terms energy: -119.365859 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -176.169834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.169834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.169834 (E_RNA) where: Base-Base interactions energy: -72.789 where: short stacking energy: -59.930 Base-Backbone interact. energy: -1.578 local terms energy: -101.802764 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -13.064 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -162.095573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.095573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.095573 (E_RNA) where: Base-Base interactions energy: -51.709 where: short stacking energy: -40.789 Base-Backbone interact. energy: 0.070 local terms energy: -110.456948 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: 11.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -574.829831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.829831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.829831 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -162.566 Base-Backbone interact. energy: 0.991 local terms energy: -194.391670 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -490.605140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.605140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.605140 (E_RNA) where: Base-Base interactions energy: -318.145 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.725 local terms energy: -171.735020 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -25.722 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: 1 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -485.929168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.929168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.929168 (E_RNA) where: Base-Base interactions energy: -319.489 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.444 local terms energy: -165.995888 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -31.903 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -389.082886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.082886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.082886 (E_RNA) where: Base-Base interactions energy: -230.296 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.024 local terms energy: -158.762821 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -25.740 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: 2 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -357.148968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.148968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.148968 (E_RNA) where: Base-Base interactions energy: -223.322 where: short stacking energy: -122.166 Base-Backbone interact. energy: 1.530 local terms energy: -135.357321 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -203.281768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.281768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.281768 (E_RNA) where: Base-Base interactions energy: -84.577 where: short stacking energy: -59.566 Base-Backbone interact. energy: -0.808 local terms energy: -117.896201 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -2.236 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: 4 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -195.938262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.938262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.938262 (E_RNA) where: Base-Base interactions energy: -71.977 where: short stacking energy: -59.627 Base-Backbone interact. energy: 0.682 local terms energy: -124.643446 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -24.572 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -165.846873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.846873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.846873 (E_RNA) where: Base-Base interactions energy: -43.806 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.370 local terms energy: -121.670343 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -22.013 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -549.762519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.762519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762519 (E_RNA) where: Base-Base interactions energy: -375.768 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.654 local terms energy: -173.340419 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -499.219832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.219832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.219832 (E_RNA) where: Base-Base interactions energy: -329.808 where: short stacking energy: -147.440 Base-Backbone interact. energy: 0.355 local terms energy: -169.766002 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -468.645486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.645486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.645486 (E_RNA) where: Base-Base interactions energy: -302.171 where: short stacking energy: -143.877 Base-Backbone interact. energy: -1.383 local terms energy: -165.091489 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -401.275162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.275162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.275162 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -115.156 Base-Backbone interact. energy: 0.395 local terms energy: -159.193794 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -24.719 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -340.130232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.130232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.130232 (E_RNA) where: Base-Base interactions energy: -201.072 where: short stacking energy: -87.469 Base-Backbone interact. energy: -0.807 local terms energy: -138.250942 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -191.628852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.628852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.628852 (E_RNA) where: Base-Base interactions energy: -68.326 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.547 local terms energy: -122.756492 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -179.284970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.284970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.284970 (E_RNA) where: Base-Base interactions energy: -66.879 where: short stacking energy: -51.535 Base-Backbone interact. energy: -0.868 local terms energy: -111.537898 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -140.929022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.929022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.929022 (E_RNA) where: Base-Base interactions energy: -54.759 where: short stacking energy: -43.933 Base-Backbone interact. energy: -1.262 local terms energy: -84.907756 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -4.979 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: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -544.272710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.272710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.272710 (E_RNA) where: Base-Base interactions energy: -365.192 where: short stacking energy: -156.670 Base-Backbone interact. energy: -1.100 local terms energy: -177.981102 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -511.370964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.370964 (E_RNA) where: Base-Base interactions energy: -324.584 where: short stacking energy: -143.484 Base-Backbone interact. energy: 0.308 local terms energy: -187.095458 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -473.564538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.564538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.564538 (E_RNA) where: Base-Base interactions energy: -302.869 where: short stacking energy: -143.550 Base-Backbone interact. energy: -1.474 local terms energy: -169.220980 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -410.519147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.519147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.519147 (E_RNA) where: Base-Base interactions energy: -252.617 where: short stacking energy: -116.255 Base-Backbone interact. energy: -1.789 local terms energy: -156.112677 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -345.527038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.527038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.527038 (E_RNA) where: Base-Base interactions energy: -199.283 where: short stacking energy: -96.710 Base-Backbone interact. energy: 1.438 local terms energy: -147.681745 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -26.572 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -209.325539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.325539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.325539 (E_RNA) where: Base-Base interactions energy: -91.643 where: short stacking energy: -52.507 Base-Backbone interact. energy: -0.837 local terms energy: -116.845468 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: 10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -189.383676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.383676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.383676 (E_RNA) where: Base-Base interactions energy: -74.452 where: short stacking energy: -52.599 Base-Backbone interact. energy: -2.668 local terms energy: -112.263822 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -14.050 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -171.262891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.262891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.262891 (E_RNA) where: Base-Base interactions energy: -60.788 where: short stacking energy: -52.656 Base-Backbone interact. energy: -0.554 local terms energy: -109.921622 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: 3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -561.322220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.322220 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.242 local terms energy: -184.871319 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -33.189 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: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -503.609445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.609445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.609445 (E_RNA) where: Base-Base interactions energy: -324.330 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.106 local terms energy: -179.174146 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -462.405042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.405042 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -136.707 Base-Backbone interact. energy: -1.179 local terms energy: -167.184994 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -31.157 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: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -442.577905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.577905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.577905 (E_RNA) where: Base-Base interactions energy: -282.495 where: short stacking energy: -122.556 Base-Backbone interact. energy: -1.507 local terms energy: -158.576001 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -23.937 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: 2 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -317.938712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.938712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938712 (E_RNA) where: Base-Base interactions energy: -159.705 where: short stacking energy: -92.015 Base-Backbone interact. energy: -0.873 local terms energy: -157.360526 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -202.507941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.507941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.507941 (E_RNA) where: Base-Base interactions energy: -69.172 where: short stacking energy: -58.980 Base-Backbone interact. energy: 0.198 local terms energy: -133.534005 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -175.820481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.820481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.820481 (E_RNA) where: Base-Base interactions energy: -76.061 where: short stacking energy: -41.810 Base-Backbone interact. energy: 1.058 local terms energy: -100.818331 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: 9.650 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: 139 Temperature: 1.350000 Total energy: -165.127080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.127080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.127080 (E_RNA) where: Base-Base interactions energy: -49.519 where: short stacking energy: -39.142 Base-Backbone interact. energy: -0.132 local terms energy: -115.475554 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: 3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -570.842380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.842380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.842380 (E_RNA) where: Base-Base interactions energy: -392.002 where: short stacking energy: -167.139 Base-Backbone interact. energy: 0.773 local terms energy: -179.613673 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -512.232857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.232857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.232857 (E_RNA) where: Base-Base interactions energy: -328.592 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.280 local terms energy: -183.360676 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -473.432207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.432207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.432207 (E_RNA) where: Base-Base interactions energy: -313.011 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.815 local terms energy: -159.606064 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -414.081932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.081932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.081932 (E_RNA) where: Base-Base interactions energy: -267.443 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.811 local terms energy: -145.827568 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -16.628 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -321.673679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.673679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.673679 (E_RNA) where: Base-Base interactions energy: -190.339 where: short stacking energy: -102.943 Base-Backbone interact. energy: 1.102 local terms energy: -132.436838 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.877 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: 7 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -200.989969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.989969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.989969 (E_RNA) where: Base-Base interactions energy: -65.790 where: short stacking energy: -57.771 Base-Backbone interact. energy: -1.871 local terms energy: -133.328702 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -20.291 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -180.770198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.770198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.770198 (E_RNA) where: Base-Base interactions energy: -71.338 where: short stacking energy: -65.461 Base-Backbone interact. energy: -0.456 local terms energy: -108.976174 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -160.028328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.028328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.028328 (E_RNA) where: Base-Base interactions energy: -46.400 where: short stacking energy: -35.012 Base-Backbone interact. energy: -0.586 local terms energy: -113.042225 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: 5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -546.629071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.629071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.629071 (E_RNA) where: Base-Base interactions energy: -359.570 where: short stacking energy: -147.387 Base-Backbone interact. energy: -2.786 local terms energy: -184.272668 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -478.444811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.444811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.444811 (E_RNA) where: Base-Base interactions energy: -298.352 where: short stacking energy: -129.603 Base-Backbone interact. energy: -1.193 local terms energy: -178.899534 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -513.648885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.648885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.648885 (E_RNA) where: Base-Base interactions energy: -324.963 where: short stacking energy: -151.018 Base-Backbone interact. energy: 0.782 local terms energy: -189.467493 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -402.599917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.599917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.599917 (E_RNA) where: Base-Base interactions energy: -242.941 where: short stacking energy: -105.240 Base-Backbone interact. energy: -1.561 local terms energy: -158.098049 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -14.628 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -331.949331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.949331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.949331 (E_RNA) where: Base-Base interactions energy: -203.548 where: short stacking energy: -108.053 Base-Backbone interact. energy: -0.767 local terms energy: -127.634022 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -185.684308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.684308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.684308 (E_RNA) where: Base-Base interactions energy: -78.750 where: short stacking energy: -63.418 Base-Backbone interact. energy: -0.401 local terms energy: -106.533966 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: 7.361 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -180.827015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.827015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.827015 (E_RNA) where: Base-Base interactions energy: -69.805 where: short stacking energy: -55.850 Base-Backbone interact. energy: -0.598 local terms energy: -110.424016 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -167.600569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.600569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.600569 (E_RNA) where: Base-Base interactions energy: -50.654 where: short stacking energy: -48.568 Base-Backbone interact. energy: -0.672 local terms energy: -116.275291 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -17.817 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -556.997390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.997390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.997390 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -160.455 Base-Backbone interact. energy: -1.181 local terms energy: -174.751524 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -506.940527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.940527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.940527 (E_RNA) where: Base-Base interactions energy: -321.154 where: short stacking energy: -139.187 Base-Backbone interact. energy: -1.369 local terms energy: -184.417376 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -475.569293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.569293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.569293 (E_RNA) where: Base-Base interactions energy: -292.897 where: short stacking energy: -126.876 Base-Backbone interact. energy: 0.590 local terms energy: -183.262170 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -389.460704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.460704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.460704 (E_RNA) where: Base-Base interactions energy: -232.430 where: short stacking energy: -106.734 Base-Backbone interact. energy: -0.234 local terms energy: -156.796836 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -352.335538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.335538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.335538 (E_RNA) where: Base-Base interactions energy: -210.144 where: short stacking energy: -102.690 Base-Backbone interact. energy: -1.121 local terms energy: -141.070066 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -191.672188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.672188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.672188 (E_RNA) where: Base-Base interactions energy: -81.090 where: short stacking energy: -58.169 Base-Backbone interact. energy: -0.226 local terms energy: -110.356487 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: 5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -182.568073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.568073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.568073 (E_RNA) where: Base-Base interactions energy: -64.870 where: short stacking energy: -57.389 Base-Backbone interact. energy: -0.414 local terms energy: -117.283623 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -4.297 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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -153.626638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.626638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.626638 (E_RNA) where: Base-Base interactions energy: -56.506 where: short stacking energy: -52.849 Base-Backbone interact. energy: -0.697 local terms energy: -96.423692 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -547.710449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.710449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.710449 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -144.400 Base-Backbone interact. energy: -2.270 local terms energy: -175.248943 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -32.612 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -505.426108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426108 (E_RNA) where: Base-Base interactions energy: -317.690 where: short stacking energy: -152.219 Base-Backbone interact. energy: -1.075 local terms energy: -186.661616 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -504.062696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.062696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.062696 (E_RNA) where: Base-Base interactions energy: -314.007 where: short stacking energy: -136.586 Base-Backbone interact. energy: -1.109 local terms energy: -188.946679 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -41.961 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: 2 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -359.939868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.939868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.939868 (E_RNA) where: Base-Base interactions energy: -202.628 where: short stacking energy: -116.076 Base-Backbone interact. energy: -1.144 local terms energy: -156.168377 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -376.640036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.640036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640036 (E_RNA) where: Base-Base interactions energy: -226.374 where: short stacking energy: -107.409 Base-Backbone interact. energy: -0.762 local terms energy: -149.504512 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -205.467804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.467804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.467804 (E_RNA) where: Base-Base interactions energy: -78.842 where: short stacking energy: -64.371 Base-Backbone interact. energy: -0.919 local terms energy: -125.707004 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -186.427613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.427613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.427613 (E_RNA) where: Base-Base interactions energy: -69.654 where: short stacking energy: -56.574 Base-Backbone interact. energy: -0.042 local terms energy: -116.731960 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -26.134 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -162.573201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.573201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.573201 (E_RNA) where: Base-Base interactions energy: -61.301 where: short stacking energy: -59.464 Base-Backbone interact. energy: -0.332 local terms energy: -100.939463 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: 8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -566.627959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.627959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.627959 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -160.919 Base-Backbone interact. energy: -3.458 local terms energy: -188.634218 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -507.418316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.418316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.418316 (E_RNA) where: Base-Base interactions energy: -340.850 where: short stacking energy: -153.340 Base-Backbone interact. energy: -2.181 local terms energy: -164.387390 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -466.822399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.822399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.822399 (E_RNA) where: Base-Base interactions energy: -298.252 where: short stacking energy: -130.473 Base-Backbone interact. energy: -0.354 local terms energy: -168.216680 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -350.003857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.003857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.003857 (E_RNA) where: Base-Base interactions energy: -182.777 where: short stacking energy: -90.792 Base-Backbone interact. energy: -1.416 local terms energy: -165.811009 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -348.066739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.066739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.066739 (E_RNA) where: Base-Base interactions energy: -198.523 where: short stacking energy: -100.493 Base-Backbone interact. energy: -0.518 local terms energy: -149.025540 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -204.209832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.209832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.209832 (E_RNA) where: Base-Base interactions energy: -78.406 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.495 local terms energy: -125.308900 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -11.399 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -205.412528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.412528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.412528 (E_RNA) where: Base-Base interactions energy: -79.579 where: short stacking energy: -75.058 Base-Backbone interact. energy: -0.467 local terms energy: -125.366900 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -134.948809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.948809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.948809 (E_RNA) where: Base-Base interactions energy: -38.773 where: short stacking energy: -16.775 Base-Backbone interact. energy: -0.363 local terms energy: -95.811841 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: 24.400 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -539.496173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.496173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.496173 (E_RNA) where: Base-Base interactions energy: -354.586 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.060 local terms energy: -184.850098 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -29.632 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: 1 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -515.797332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.797332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.797332 (E_RNA) where: Base-Base interactions energy: -335.428 where: short stacking energy: -144.460 Base-Backbone interact. energy: -1.151 local terms energy: -179.218842 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -468.409685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.409685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.409685 (E_RNA) where: Base-Base interactions energy: -287.473 where: short stacking energy: -121.682 Base-Backbone interact. energy: 0.520 local terms energy: -181.457359 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -381.387195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.387195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.387195 (E_RNA) where: Base-Base interactions energy: -214.079 where: short stacking energy: -131.359 Base-Backbone interact. energy: -1.577 local terms energy: -165.730803 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -375.806092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.806092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.806092 (E_RNA) where: Base-Base interactions energy: -230.958 where: short stacking energy: -118.897 Base-Backbone interact. energy: -1.245 local terms energy: -143.602836 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -19.807 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: 145 Temperature: 1.221429 Total energy: -194.605636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.605636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.605636 (E_RNA) where: Base-Base interactions energy: -85.189 where: short stacking energy: -78.683 Base-Backbone interact. energy: -0.494 local terms energy: -108.921992 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -16.470 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: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -197.650835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.650835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.650835 (E_RNA) where: Base-Base interactions energy: -76.741 where: short stacking energy: -76.741 Base-Backbone interact. energy: -0.596 local terms energy: -120.313615 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -158.887350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.887350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.887350 (E_RNA) where: Base-Base interactions energy: -42.231 where: short stacking energy: -32.694 Base-Backbone interact. energy: -1.081 local terms energy: -115.575434 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -24.780 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: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -551.299505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.299505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.299505 (E_RNA) where: Base-Base interactions energy: -365.291 where: short stacking energy: -153.875 Base-Backbone interact. energy: -1.394 local terms energy: -184.614868 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -31.019 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: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -520.714206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.714206 (E_RNA) where: Base-Base interactions energy: -338.346 where: short stacking energy: -152.664 Base-Backbone interact. energy: 0.484 local terms energy: -182.852440 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -27.852 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -449.710555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.710555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.710555 (E_RNA) where: Base-Base interactions energy: -277.928 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.622 local terms energy: -171.160044 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -31.245 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: 2 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -354.917477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.917477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.917477 (E_RNA) where: Base-Base interactions energy: -196.839 where: short stacking energy: -118.250 Base-Backbone interact. energy: 1.005 local terms energy: -159.083255 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -367.323769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.323769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.323769 (E_RNA) where: Base-Base interactions energy: -223.974 where: short stacking energy: -112.597 Base-Backbone interact. energy: 0.701 local terms energy: -144.050803 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -188.002717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.002717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.002717 (E_RNA) where: Base-Base interactions energy: -73.393 where: short stacking energy: -49.670 Base-Backbone interact. energy: 2.757 local terms energy: -117.366892 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: 5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -164.176232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.176232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.176232 (E_RNA) where: Base-Base interactions energy: -57.687 where: short stacking energy: -46.743 Base-Backbone interact. energy: 0.524 local terms energy: -107.013426 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: 6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -147.524710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.524710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.524710 (E_RNA) where: Base-Base interactions energy: -49.820 where: short stacking energy: -47.387 Base-Backbone interact. energy: -0.641 local terms energy: -97.063240 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: 5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -538.901926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.901926 (E_RNA) where: Base-Base interactions energy: -359.414 where: short stacking energy: -146.069 Base-Backbone interact. energy: -2.388 local terms energy: -177.099745 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -30.891 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: 1 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -508.316813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.316813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316813 (E_RNA) where: Base-Base interactions energy: -336.475 where: short stacking energy: -147.982 Base-Backbone interact. energy: 1.013 local terms energy: -172.855580 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -28.854 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -480.041872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.041872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.041872 (E_RNA) where: Base-Base interactions energy: -307.353 where: short stacking energy: -158.056 Base-Backbone interact. energy: 0.524 local terms energy: -173.212357 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -376.798927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.798927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.798927 (E_RNA) where: Base-Base interactions energy: -222.979 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.376 local terms energy: -153.443763 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -18.656 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: 2 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -357.120340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.120340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.120340 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -105.051 Base-Backbone interact. energy: -0.198 local terms energy: -151.634244 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -24.048 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: 6 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -189.613336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.613336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.613336 (E_RNA) where: Base-Base interactions energy: -66.510 where: short stacking energy: -56.146 Base-Backbone interact. energy: 1.837 local terms energy: -124.940546 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: 2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -182.898242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.898242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.898242 (E_RNA) where: Base-Base interactions energy: -92.626 where: short stacking energy: -66.560 Base-Backbone interact. energy: -1.211 local terms energy: -89.061556 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: 5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -170.155349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.155349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.155349 (E_RNA) where: Base-Base interactions energy: -70.150 where: short stacking energy: -53.300 Base-Backbone interact. energy: 2.104 local terms energy: -102.109430 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: 1.194 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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -542.104137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104137 (E_RNA) where: Base-Base interactions energy: -358.101 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.745 local terms energy: -183.258956 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -37.430 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: 1 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -522.343077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.343077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.343077 (E_RNA) where: Base-Base interactions energy: -348.694 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.608 local terms energy: -173.040241 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -33.229 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: 5 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -480.531050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.531050 (E_RNA) where: Base-Base interactions energy: -299.587 where: short stacking energy: -151.988 Base-Backbone interact. energy: 0.010 local terms energy: -180.953948 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -383.863138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.863138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.863138 (E_RNA) where: Base-Base interactions energy: -224.239 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.901 local terms energy: -158.723659 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -364.148766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.148766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.148766 (E_RNA) where: Base-Base interactions energy: -215.971 where: short stacking energy: -110.613 Base-Backbone interact. energy: 0.847 local terms energy: -149.024783 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -28.690 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -195.672214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.672214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.672214 (E_RNA) where: Base-Base interactions energy: -86.273 where: short stacking energy: -81.388 Base-Backbone interact. energy: -1.848 local terms energy: -107.550712 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: 2.144 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: 7 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -183.286079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.286079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.286079 (E_RNA) where: Base-Base interactions energy: -71.792 where: short stacking energy: -54.058 Base-Backbone interact. energy: -0.073 local terms energy: -111.420743 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -163.685040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.685040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.685040 (E_RNA) where: Base-Base interactions energy: -70.331 where: short stacking energy: -58.687 Base-Backbone interact. energy: -2.016 local terms energy: -91.337480 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: 12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -585.681928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681928 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -159.383 Base-Backbone interact. energy: 1.216 local terms energy: -186.265089 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -482.206420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.206420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.206420 (E_RNA) where: Base-Base interactions energy: -305.808 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.172 local terms energy: -176.227201 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -488.950078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.950078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.950078 (E_RNA) where: Base-Base interactions energy: -324.587 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.445 local terms energy: -163.918536 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -371.476436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.476436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.476436 (E_RNA) where: Base-Base interactions energy: -225.780 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.453 local terms energy: -145.243407 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -370.294001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.294001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.294001 (E_RNA) where: Base-Base interactions energy: -216.594 where: short stacking energy: -116.830 Base-Backbone interact. energy: -0.705 local terms energy: -152.994951 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -28.562 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -206.028435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.028435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.028435 (E_RNA) where: Base-Base interactions energy: -87.221 where: short stacking energy: -66.493 Base-Backbone interact. energy: 0.109 local terms energy: -118.916423 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -176.375275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.375275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.375275 (E_RNA) where: Base-Base interactions energy: -62.511 where: short stacking energy: -55.765 Base-Backbone interact. energy: 5.773 local terms energy: -119.637294 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: 4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -154.655713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.655713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.655713 (E_RNA) where: Base-Base interactions energy: -40.035 where: short stacking energy: -28.058 Base-Backbone interact. energy: -0.917 local terms energy: -113.703511 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: 12.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -583.255301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.255301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255301 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -159.335 Base-Backbone interact. energy: 0.493 local terms energy: -186.285216 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -496.081608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.081608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.081608 (E_RNA) where: Base-Base interactions energy: -313.956 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.774 local terms energy: -181.351523 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -489.783509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.783509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.783509 (E_RNA) where: Base-Base interactions energy: -318.949 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.486 local terms energy: -170.349182 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -29.195 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -420.508605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.508605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.508605 (E_RNA) where: Base-Base interactions energy: -248.880 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.283 local terms energy: -171.345330 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -361.310583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.310583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.310583 (E_RNA) where: Base-Base interactions energy: -203.917 where: short stacking energy: -112.352 Base-Backbone interact. energy: 1.654 local terms energy: -159.046784 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -18.827 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -195.291409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.291409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.291409 (E_RNA) where: Base-Base interactions energy: -58.941 where: short stacking energy: -50.976 Base-Backbone interact. energy: -0.289 local terms energy: -136.061853 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: 1.911 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -176.586231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.586231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.586231 (E_RNA) where: Base-Base interactions energy: -66.549 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.405 local terms energy: -109.631613 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -17.050 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -169.291447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.291447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.291447 (E_RNA) where: Base-Base interactions energy: -70.327 where: short stacking energy: -54.452 Base-Backbone interact. energy: 3.308 local terms energy: -102.272554 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: 1.887 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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -562.541949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.541949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541949 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -157.295 Base-Backbone interact. energy: -1.646 local terms energy: -189.102685 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -39.966 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: 1 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -512.908463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.908463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.908463 (E_RNA) where: Base-Base interactions energy: -344.848 where: short stacking energy: -144.375 Base-Backbone interact. energy: -1.394 local terms energy: -166.666003 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -477.396248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.396248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.396248 (E_RNA) where: Base-Base interactions energy: -290.483 where: short stacking energy: -139.031 Base-Backbone interact. energy: -0.915 local terms energy: -185.998305 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -418.542850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.542850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.542850 (E_RNA) where: Base-Base interactions energy: -254.252 where: short stacking energy: -142.330 Base-Backbone interact. energy: 0.732 local terms energy: -165.022904 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -369.151285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.151285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.151285 (E_RNA) where: Base-Base interactions energy: -230.137 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.171 local terms energy: -138.843125 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -19.004 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: 4 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -215.586315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.586315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.586315 (E_RNA) where: Base-Base interactions energy: -89.503 where: short stacking energy: -58.247 Base-Backbone interact. energy: -0.293 local terms energy: -125.790870 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -174.434225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.434225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.434225 (E_RNA) where: Base-Base interactions energy: -59.316 where: short stacking energy: -53.208 Base-Backbone interact. energy: -1.015 local terms energy: -114.104056 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: 12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -169.840633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.840633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.840633 (E_RNA) where: Base-Base interactions energy: -58.138 where: short stacking energy: -49.185 Base-Backbone interact. energy: -1.331 local terms energy: -110.371968 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: 6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -558.111346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.111346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.111346 (E_RNA) where: Base-Base interactions energy: -374.838 where: short stacking energy: -160.452 Base-Backbone interact. energy: -2.103 local terms energy: -181.170240 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -532.580187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.580187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.580187 (E_RNA) where: Base-Base interactions energy: -358.133 where: short stacking energy: -151.367 Base-Backbone interact. energy: -2.011 local terms energy: -172.435889 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -27.239 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -418.561106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.561106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.561106 (E_RNA) where: Base-Base interactions energy: -247.260 where: short stacking energy: -127.411 Base-Backbone interact. energy: 0.225 local terms energy: -171.525382 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -467.911559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.911559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.911559 (E_RNA) where: Base-Base interactions energy: -300.614 where: short stacking energy: -140.877 Base-Backbone interact. energy: 1.066 local terms energy: -168.363247 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -356.391167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.391167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.391167 (E_RNA) where: Base-Base interactions energy: -226.525 where: short stacking energy: -107.556 Base-Backbone interact. energy: -0.784 local terms energy: -129.082696 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -224.553410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.553410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.553410 (E_RNA) where: Base-Base interactions energy: -108.714 where: short stacking energy: -74.344 Base-Backbone interact. energy: -2.171 local terms energy: -113.669075 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -4.525 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -195.489882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.489882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.489882 (E_RNA) where: Base-Base interactions energy: -78.990 where: short stacking energy: -65.597 Base-Backbone interact. energy: 3.304 local terms energy: -119.803266 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -143.963246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.963246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.963246 (E_RNA) where: Base-Base interactions energy: -48.815 where: short stacking energy: -30.545 Base-Backbone interact. energy: -1.254 local terms energy: -93.894256 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: 25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -564.461119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461119 (E_RNA) where: Base-Base interactions energy: -373.992 where: short stacking energy: -155.567 Base-Backbone interact. energy: -2.324 local terms energy: -188.145446 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -499.720852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.720852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.720852 (E_RNA) where: Base-Base interactions energy: -320.942 where: short stacking energy: -133.189 Base-Backbone interact. energy: -1.990 local terms energy: -176.788471 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -406.769276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.769276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.769276 (E_RNA) where: Base-Base interactions energy: -243.654 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.838 local terms energy: -162.277499 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -29.638 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: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -450.970683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.970683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.970683 (E_RNA) where: Base-Base interactions energy: -299.511 where: short stacking energy: -133.266 Base-Backbone interact. energy: 0.788 local terms energy: -152.247472 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -35.443 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -372.079051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.079051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.079051 (E_RNA) where: Base-Base interactions energy: -223.102 where: short stacking energy: -122.364 Base-Backbone interact. energy: -0.803 local terms energy: -148.173613 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -22.147 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: 4 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -210.565935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.565935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.565935 (E_RNA) where: Base-Base interactions energy: -86.720 where: short stacking energy: -62.088 Base-Backbone interact. energy: -0.203 local terms energy: -123.642885 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -163.492559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.492559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.492559 (E_RNA) where: Base-Base interactions energy: -61.347 where: short stacking energy: -44.307 Base-Backbone interact. energy: 2.127 local terms energy: -104.272815 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: 4.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -171.393682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.393682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.393682 (E_RNA) where: Base-Base interactions energy: -56.198 where: short stacking energy: -40.180 Base-Backbone interact. energy: -1.436 local terms energy: -113.759894 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: 2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -578.173117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.173117 (E_RNA) where: Base-Base interactions energy: -381.997 where: short stacking energy: -158.529 Base-Backbone interact. energy: -1.349 local terms energy: -194.827273 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -532.496063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.496063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.496063 (E_RNA) where: Base-Base interactions energy: -355.617 where: short stacking energy: -144.585 Base-Backbone interact. energy: -1.832 local terms energy: -175.046963 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -481.128753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.128753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.128753 (E_RNA) where: Base-Base interactions energy: -314.360 where: short stacking energy: -128.544 Base-Backbone interact. energy: -0.929 local terms energy: -165.839559 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -388.452687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.452687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.452687 (E_RNA) where: Base-Base interactions energy: -229.128 where: short stacking energy: -105.164 Base-Backbone interact. energy: -1.061 local terms energy: -158.263412 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -366.406191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.406191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.406191 (E_RNA) where: Base-Base interactions energy: -230.875 where: short stacking energy: -109.584 Base-Backbone interact. energy: -0.440 local terms energy: -135.090578 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -247.251434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.251434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.251434 (E_RNA) where: Base-Base interactions energy: -110.209 where: short stacking energy: -80.882 Base-Backbone interact. energy: -0.650 local terms energy: -136.392676 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -15.045 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -166.972038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.972038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.972038 (E_RNA) where: Base-Base interactions energy: -60.908 where: short stacking energy: -32.364 Base-Backbone interact. energy: -0.915 local terms energy: -105.148973 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: 8.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -174.916668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.916668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.916668 (E_RNA) where: Base-Base interactions energy: -62.404 where: short stacking energy: -53.558 Base-Backbone interact. energy: -1.118 local terms energy: -111.394771 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: 2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -563.293500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.293500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293500 (E_RNA) where: Base-Base interactions energy: -382.529 where: short stacking energy: -152.314 Base-Backbone interact. energy: 0.686 local terms energy: -181.450277 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -489.599749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.599749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599749 (E_RNA) where: Base-Base interactions energy: -314.833 where: short stacking energy: -142.150 Base-Backbone interact. energy: 0.562 local terms energy: -175.328506 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -32.839 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: 1 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -463.623697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.623697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.623697 (E_RNA) where: Base-Base interactions energy: -300.284 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.197 local terms energy: -163.143213 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -378.541781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.541781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.541781 (E_RNA) where: Base-Base interactions energy: -227.179 where: short stacking energy: -101.886 Base-Backbone interact. energy: -0.775 local terms energy: -150.587785 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -337.866191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.866191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.866191 (E_RNA) where: Base-Base interactions energy: -186.136 where: short stacking energy: -84.041 Base-Backbone interact. energy: 0.399 local terms energy: -152.128678 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -220.706414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.706414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.706414 (E_RNA) where: Base-Base interactions energy: -87.862 where: short stacking energy: -57.745 Base-Backbone interact. energy: -0.397 local terms energy: -132.448136 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -9.733 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: 6 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -210.219538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.219538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.219538 (E_RNA) where: Base-Base interactions energy: -89.896 where: short stacking energy: -49.208 Base-Backbone interact. energy: -2.669 local terms energy: -117.654403 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: 2.744 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: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -178.625526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.625526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.625526 (E_RNA) where: Base-Base interactions energy: -86.720 where: short stacking energy: -72.689 Base-Backbone interact. energy: 2.015 local terms energy: -93.920940 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -567.259788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.259788 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.211 local terms energy: -184.695621 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -525.244160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.244160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.244160 (E_RNA) where: Base-Base interactions energy: -342.861 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.454 local terms energy: -181.929521 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -433.633688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.633688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.633688 (E_RNA) where: Base-Base interactions energy: -282.740 where: short stacking energy: -136.122 Base-Backbone interact. energy: 0.410 local terms energy: -151.303178 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -14.944 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: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -392.824712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.824712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.824712 (E_RNA) where: Base-Base interactions energy: -228.888 where: short stacking energy: -121.963 Base-Backbone interact. energy: 2.108 local terms energy: -166.045362 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -31.221 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: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -364.215036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.215036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.215036 (E_RNA) where: Base-Base interactions energy: -204.528 where: short stacking energy: -101.634 Base-Backbone interact. energy: -1.053 local terms energy: -158.634206 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -232.300882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.300882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.300882 (E_RNA) where: Base-Base interactions energy: -127.778 where: short stacking energy: -79.156 Base-Backbone interact. energy: 7.474 local terms energy: -111.997468 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -2.799 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: 6 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -185.129635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.129635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.129635 (E_RNA) where: Base-Base interactions energy: -76.202 where: short stacking energy: -50.508 Base-Backbone interact. energy: 0.263 local terms energy: -109.190960 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -22.287 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -161.542784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.542784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.542784 (E_RNA) where: Base-Base interactions energy: -50.335 where: short stacking energy: -46.816 Base-Backbone interact. energy: 0.079 local terms energy: -111.286787 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -553.813074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.813074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813074 (E_RNA) where: Base-Base interactions energy: -377.250 where: short stacking energy: -148.275 Base-Backbone interact. energy: -1.584 local terms energy: -174.978520 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -511.315765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.315765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315765 (E_RNA) where: Base-Base interactions energy: -319.970 where: short stacking energy: -150.776 Base-Backbone interact. energy: 0.289 local terms energy: -191.633912 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -37.897 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: 1 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -458.429898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.429898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.429898 (E_RNA) where: Base-Base interactions energy: -304.037 where: short stacking energy: -141.850 Base-Backbone interact. energy: -2.908 local terms energy: -151.484801 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -27.039 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: 2 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -389.915015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.915015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.915015 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -125.092 Base-Backbone interact. energy: 0.503 local terms energy: -154.416598 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -27.944 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: 8 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -379.980195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.980195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980195 (E_RNA) where: Base-Base interactions energy: -226.537 where: short stacking energy: -125.657 Base-Backbone interact. energy: -2.077 local terms energy: -151.366564 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -248.688746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.688746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.688746 (E_RNA) where: Base-Base interactions energy: -124.682 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.819 local terms energy: -123.187368 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -10.287 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: 6 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -189.592613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.592613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.592613 (E_RNA) where: Base-Base interactions energy: -72.064 where: short stacking energy: -52.594 Base-Backbone interact. energy: -1.985 local terms energy: -115.543075 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: 7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -162.692847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.692847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.692847 (E_RNA) where: Base-Base interactions energy: -72.526 where: short stacking energy: -44.819 Base-Backbone interact. energy: 0.811 local terms energy: -90.977603 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: 11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -552.923391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.923391 (E_RNA) where: Base-Base interactions energy: -368.321 where: short stacking energy: -148.739 Base-Backbone interact. energy: -1.194 local terms energy: -183.407833 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -519.228886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.228886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.228886 (E_RNA) where: Base-Base interactions energy: -334.100 where: short stacking energy: -155.521 Base-Backbone interact. energy: -1.374 local terms energy: -183.754889 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -453.325862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.325862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.325862 (E_RNA) where: Base-Base interactions energy: -282.651 where: short stacking energy: -123.269 Base-Backbone interact. energy: -2.171 local terms energy: -168.504145 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -411.154196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.154196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.154196 (E_RNA) where: Base-Base interactions energy: -227.466 where: short stacking energy: -116.355 Base-Backbone interact. energy: 1.977 local terms energy: -185.665474 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -411.523876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.523876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.523876 (E_RNA) where: Base-Base interactions energy: -243.927 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.589 local terms energy: -167.007881 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -214.417735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.417735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.417735 (E_RNA) where: Base-Base interactions energy: -107.098 where: short stacking energy: -71.391 Base-Backbone interact. energy: -0.701 local terms energy: -106.618520 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -0.475 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -186.665704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.665704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.665704 (E_RNA) where: Base-Base interactions energy: -66.974 where: short stacking energy: -63.388 Base-Backbone interact. energy: 0.920 local terms energy: -120.612127 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: 5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -159.109742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.109742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.109742 (E_RNA) where: Base-Base interactions energy: -61.541 where: short stacking energy: -52.008 Base-Backbone interact. energy: 0.091 local terms energy: -97.659448 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: 5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -570.849952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.849952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.849952 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -152.068 Base-Backbone interact. energy: -1.636 local terms energy: -190.346443 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -511.664147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.664147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.664147 (E_RNA) where: Base-Base interactions energy: -335.266 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.434 local terms energy: -175.964046 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -34.405 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: 1 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -460.973979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.973979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.973979 (E_RNA) where: Base-Base interactions energy: -297.659 where: short stacking energy: -138.663 Base-Backbone interact. energy: -2.471 local terms energy: -160.843890 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -27.529 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: 2 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -401.095625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.095625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.095625 (E_RNA) where: Base-Base interactions energy: -230.446 where: short stacking energy: -128.813 Base-Backbone interact. energy: -0.934 local terms energy: -169.716484 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -370.208884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.208884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.208884 (E_RNA) where: Base-Base interactions energy: -203.781 where: short stacking energy: -109.524 Base-Backbone interact. energy: -0.738 local terms energy: -165.690181 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -192.810357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.810357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.810357 (E_RNA) where: Base-Base interactions energy: -64.178 where: short stacking energy: -51.202 Base-Backbone interact. energy: 0.790 local terms energy: -129.422159 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -0.327 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: 4 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -192.118766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.118766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.118766 (E_RNA) where: Base-Base interactions energy: -73.714 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.074 local terms energy: -118.330506 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -5.494 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -160.143456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.143456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.143456 (E_RNA) where: Base-Base interactions energy: -51.358 where: short stacking energy: -43.705 Base-Backbone interact. energy: -2.291 local terms energy: -106.494502 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: 5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -561.232557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.232557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232557 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -141.802 Base-Backbone interact. energy: -2.137 local terms energy: -172.900478 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -510.194128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.194128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.194128 (E_RNA) where: Base-Base interactions energy: -332.087 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.797 local terms energy: -177.310720 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -461.139751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.139751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.139751 (E_RNA) where: Base-Base interactions energy: -300.781 where: short stacking energy: -138.879 Base-Backbone interact. energy: -1.755 local terms energy: -158.603647 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -413.516120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.516120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.516120 (E_RNA) where: Base-Base interactions energy: -246.702 where: short stacking energy: -135.127 Base-Backbone interact. energy: -0.249 local terms energy: -166.564903 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -30.651 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: 160 Temperature: 1.157143 Total energy: -369.889577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.889577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.889577 (E_RNA) where: Base-Base interactions energy: -218.775 where: short stacking energy: -115.713 Base-Backbone interact. energy: -0.273 local terms energy: -150.841127 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -20.644 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: 6 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -183.779726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.779726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.779726 (E_RNA) where: Base-Base interactions energy: -59.005 where: short stacking energy: -52.155 Base-Backbone interact. energy: -0.198 local terms energy: -124.576955 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -0.229 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: 4 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -210.870228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.870228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.870228 (E_RNA) where: Base-Base interactions energy: -103.610 where: short stacking energy: -77.884 Base-Backbone interact. energy: -0.489 local terms energy: -106.771656 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -8.244 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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -173.681955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.681955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.681955 (E_RNA) where: Base-Base interactions energy: -58.150 where: short stacking energy: -54.230 Base-Backbone interact. energy: -0.900 local terms energy: -114.631967 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: 1.387 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: 161 Temperature: 0.900000 Total energy: -559.136859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.136859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.136859 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -159.325 Base-Backbone interact. energy: -1.560 local terms energy: -174.191373 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -504.940611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.940611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.940611 (E_RNA) where: Base-Base interactions energy: -323.334 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.090 local terms energy: -181.516597 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -34.112 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: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -451.479721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.479721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.479721 (E_RNA) where: Base-Base interactions energy: -280.277 where: short stacking energy: -119.003 Base-Backbone interact. energy: 1.101 local terms energy: -172.303488 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -425.292727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.292727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.292727 (E_RNA) where: Base-Base interactions energy: -254.774 where: short stacking energy: -137.910 Base-Backbone interact. energy: 0.014 local terms energy: -170.532236 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -363.575522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.575522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.575522 (E_RNA) where: Base-Base interactions energy: -215.390 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.168 local terms energy: -148.017438 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -173.322322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.322322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.322322 (E_RNA) where: Base-Base interactions energy: -74.340 where: short stacking energy: -54.689 Base-Backbone interact. energy: 4.907 local terms energy: -103.890080 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: 9.392 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: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -190.156214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.156214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.156214 (E_RNA) where: Base-Base interactions energy: -63.350 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.193 local terms energy: -126.612283 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -158.253177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.253177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.253177 (E_RNA) where: Base-Base interactions energy: -66.248 where: short stacking energy: -55.570 Base-Backbone interact. energy: -1.107 local terms energy: -90.897968 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: 0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -572.177528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.177528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177528 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -164.918 Base-Backbone interact. energy: -1.605 local terms energy: -187.250002 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -489.215797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.215797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215797 (E_RNA) where: Base-Base interactions energy: -325.587 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.620 local terms energy: -163.009293 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -440.399429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.399429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.399429 (E_RNA) where: Base-Base interactions energy: -272.241 where: short stacking energy: -135.998 Base-Backbone interact. energy: -2.225 local terms energy: -165.932964 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -407.420420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.420420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.420420 (E_RNA) where: Base-Base interactions energy: -247.022 where: short stacking energy: -126.425 Base-Backbone interact. energy: 0.100 local terms energy: -160.498236 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -380.319784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.319784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.319784 (E_RNA) where: Base-Base interactions energy: -224.714 where: short stacking energy: -118.355 Base-Backbone interact. energy: -0.086 local terms energy: -155.519439 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -175.700134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.700134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.700134 (E_RNA) where: Base-Base interactions energy: -56.889 where: short stacking energy: -51.004 Base-Backbone interact. energy: -0.775 local terms energy: -118.036576 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -17.094 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -185.510206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.510206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.510206 (E_RNA) where: Base-Base interactions energy: -74.551 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.894 local terms energy: -110.065103 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: 1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -144.111737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.111737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.111737 (E_RNA) where: Base-Base interactions energy: -48.280 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.106 local terms energy: -95.726445 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: 15.122 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: 163 Temperature: 0.900000 Total energy: -546.235753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.235753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.235753 (E_RNA) where: Base-Base interactions energy: -376.514 where: short stacking energy: -159.395 Base-Backbone interact. energy: -1.440 local terms energy: -168.281448 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -494.820052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.820052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.820052 (E_RNA) where: Base-Base interactions energy: -317.210 where: short stacking energy: -132.622 Base-Backbone interact. energy: -0.780 local terms energy: -176.830870 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -28.457 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -446.189583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.189583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.189583 (E_RNA) where: Base-Base interactions energy: -283.138 where: short stacking energy: -122.126 Base-Backbone interact. energy: -1.218 local terms energy: -161.833097 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -385.036144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.036144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.036144 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.031 local terms energy: -158.264394 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -391.201934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.201934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.201934 (E_RNA) where: Base-Base interactions energy: -240.754 where: short stacking energy: -110.002 Base-Backbone interact. energy: 1.317 local terms energy: -151.764668 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -184.610813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.610813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.610813 (E_RNA) where: Base-Base interactions energy: -56.931 where: short stacking energy: -50.922 Base-Backbone interact. energy: 0.442 local terms energy: -128.122238 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -26.094 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: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -183.718628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.718628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.718628 (E_RNA) where: Base-Base interactions energy: -60.698 where: short stacking energy: -58.494 Base-Backbone interact. energy: -0.678 local terms energy: -122.342650 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.434 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -164.628842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.628842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.628842 (E_RNA) where: Base-Base interactions energy: -58.269 where: short stacking energy: -56.226 Base-Backbone interact. energy: 3.649 local terms energy: -110.008818 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -6.232 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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -553.828865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828865 (E_RNA) where: Base-Base interactions energy: -372.466 where: short stacking energy: -162.117 Base-Backbone interact. energy: -1.169 local terms energy: -180.193463 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -522.777958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.777958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.777958 (E_RNA) where: Base-Base interactions energy: -353.683 where: short stacking energy: -154.220 Base-Backbone interact. energy: -1.211 local terms energy: -167.883960 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -35.835 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: 1 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -430.207432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.207432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.207432 (E_RNA) where: Base-Base interactions energy: -277.639 where: short stacking energy: -135.839 Base-Backbone interact. energy: -1.953 local terms energy: -150.615742 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -374.382249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.382249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.382249 (E_RNA) where: Base-Base interactions energy: -223.722 where: short stacking energy: -125.324 Base-Backbone interact. energy: -1.035 local terms energy: -149.624952 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -325.401071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.401071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.401071 (E_RNA) where: Base-Base interactions energy: -188.181 where: short stacking energy: -97.893 Base-Backbone interact. energy: -1.416 local terms energy: -135.804750 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -9.147 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: 7 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -174.094341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.094341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.094341 (E_RNA) where: Base-Base interactions energy: -72.832 where: short stacking energy: -67.440 Base-Backbone interact. energy: 0.568 local terms energy: -101.829857 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: 2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -201.968603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.968603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.968603 (E_RNA) where: Base-Base interactions energy: -69.738 where: short stacking energy: -60.843 Base-Backbone interact. energy: -0.129 local terms energy: -132.101342 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -182.207564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.207564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.207564 (E_RNA) where: Base-Base interactions energy: -72.441 where: short stacking energy: -63.367 Base-Backbone interact. energy: 0.010 local terms energy: -109.775719 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -9.783 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -557.050194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.050194 (E_RNA) where: Base-Base interactions energy: -385.333 where: short stacking energy: -153.558 Base-Backbone interact. energy: -2.027 local terms energy: -169.690048 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -40.422 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: 5 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -514.224632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.224632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.224632 (E_RNA) where: Base-Base interactions energy: -345.543 where: short stacking energy: -143.611 Base-Backbone interact. energy: -1.038 local terms energy: -167.643780 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -449.924546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.924546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.924546 (E_RNA) where: Base-Base interactions energy: -292.205 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.831 local terms energy: -156.888338 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -359.048188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.048188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.048188 (E_RNA) where: Base-Base interactions energy: -200.624 where: short stacking energy: -103.112 Base-Backbone interact. energy: 0.646 local terms energy: -159.070291 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -320.903694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.903694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.903694 (E_RNA) where: Base-Base interactions energy: -179.494 where: short stacking energy: -82.709 Base-Backbone interact. energy: -0.508 local terms energy: -140.901459 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -9.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -204.721937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.721937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.721937 (E_RNA) where: Base-Base interactions energy: -82.623 where: short stacking energy: -73.862 Base-Backbone interact. energy: -0.399 local terms energy: -121.700123 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.221 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: 7 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -167.600436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.600436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.600436 (E_RNA) where: Base-Base interactions energy: -63.488 where: short stacking energy: -59.101 Base-Backbone interact. energy: -0.471 local terms energy: -103.641026 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: 7.638 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -188.765130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.765130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.765130 (E_RNA) where: Base-Base interactions energy: -59.623 where: short stacking energy: -43.871 Base-Backbone interact. energy: 0.338 local terms energy: -129.479741 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: 2.299 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: 166 Temperature: 0.900000 Total energy: -558.282328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.282328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.282328 (E_RNA) where: Base-Base interactions energy: -364.052 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.342 local terms energy: -193.888785 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -40.851 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: 5 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -497.483932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.483932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.483932 (E_RNA) where: Base-Base interactions energy: -334.386 where: short stacking energy: -143.413 Base-Backbone interact. energy: -1.174 local terms energy: -161.923125 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -471.126397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.126397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.126397 (E_RNA) where: Base-Base interactions energy: -300.193 where: short stacking energy: -126.932 Base-Backbone interact. energy: -1.495 local terms energy: -169.438436 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -376.836659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.836659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.836659 (E_RNA) where: Base-Base interactions energy: -225.649 where: short stacking energy: -107.815 Base-Backbone interact. energy: -1.383 local terms energy: -149.805000 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -338.689069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.689069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.689069 (E_RNA) where: Base-Base interactions energy: -213.338 where: short stacking energy: -131.285 Base-Backbone interact. energy: -0.937 local terms energy: -124.414441 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -12.025 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: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -201.582450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.582450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.582450 (E_RNA) where: Base-Base interactions energy: -87.185 where: short stacking energy: -69.488 Base-Backbone interact. energy: -0.594 local terms energy: -113.803055 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -22.843 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -167.933303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.933303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.933303 (E_RNA) where: Base-Base interactions energy: -49.179 where: short stacking energy: -35.318 Base-Backbone interact. energy: -0.666 local terms energy: -118.088424 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -13.440 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: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -150.223925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.223925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.223925 (E_RNA) where: Base-Base interactions energy: -47.842 where: short stacking energy: -39.756 Base-Backbone interact. energy: -0.910 local terms energy: -101.472349 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: 9.863 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -551.130694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.130694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.130694 (E_RNA) where: Base-Base interactions energy: -381.702 where: short stacking energy: -154.663 Base-Backbone interact. energy: 0.797 local terms energy: -170.225542 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -30.129 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: 5 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -505.538740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.538740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.538740 (E_RNA) where: Base-Base interactions energy: -333.080 where: short stacking energy: -142.566 Base-Backbone interact. energy: 0.645 local terms energy: -173.104106 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -463.835586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.835586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.835586 (E_RNA) where: Base-Base interactions energy: -307.302 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.444 local terms energy: -156.089785 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -385.964260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.964260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.964260 (E_RNA) where: Base-Base interactions energy: -232.713 where: short stacking energy: -116.086 Base-Backbone interact. energy: -1.527 local terms energy: -151.723966 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -22.066 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: 2 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -334.729739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.729739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.729739 (E_RNA) where: Base-Base interactions energy: -178.029 where: short stacking energy: -92.569 Base-Backbone interact. energy: -1.279 local terms energy: -155.421181 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -226.706553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.706553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.706553 (E_RNA) where: Base-Base interactions energy: -89.325 where: short stacking energy: -88.394 Base-Backbone interact. energy: -0.464 local terms energy: -136.917540 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -18.438 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: 6 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -184.442823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.442823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.442823 (E_RNA) where: Base-Base interactions energy: -77.828 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.790 local terms energy: -105.824539 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: 4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -191.249867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.249867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.249867 (E_RNA) where: Base-Base interactions energy: -71.871 where: short stacking energy: -68.677 Base-Backbone interact. energy: -0.414 local terms energy: -118.964647 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -567.624257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.624257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.624257 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -154.858 Base-Backbone interact. energy: -1.271 local terms energy: -176.143236 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -508.001775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.001775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.001775 (E_RNA) where: Base-Base interactions energy: -329.324 where: short stacking energy: -157.609 Base-Backbone interact. energy: 2.734 local terms energy: -181.411999 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -452.242769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.242769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.242769 (E_RNA) where: Base-Base interactions energy: -297.775 where: short stacking energy: -129.066 Base-Backbone interact. energy: 0.773 local terms energy: -155.240451 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.975 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -392.199662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.199662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.199662 (E_RNA) where: Base-Base interactions energy: -222.454 where: short stacking energy: -126.596 Base-Backbone interact. energy: -1.560 local terms energy: -168.186212 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -354.695858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.695858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.695858 (E_RNA) where: Base-Base interactions energy: -224.684 where: short stacking energy: -110.751 Base-Backbone interact. energy: -1.248 local terms energy: -128.763900 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -249.730650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.730650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.730650 (E_RNA) where: Base-Base interactions energy: -107.542 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.360 local terms energy: -141.828583 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -19.627 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: 6 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -202.905340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.905340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.905340 (E_RNA) where: Base-Base interactions energy: -84.038 where: short stacking energy: -65.620 Base-Backbone interact. energy: 0.175 local terms energy: -119.042690 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -190.951280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.951280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.951280 (E_RNA) where: Base-Base interactions energy: -71.074 where: short stacking energy: -61.653 Base-Backbone interact. energy: -0.344 local terms energy: -119.532735 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -570.841608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841608 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -158.273 Base-Backbone interact. energy: -1.210 local terms energy: -175.603922 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -35.154 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: 5 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -537.775491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.775491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.775491 (E_RNA) where: Base-Base interactions energy: -349.800 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.163 local terms energy: -187.812673 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -445.331608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.331608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.331608 (E_RNA) where: Base-Base interactions energy: -280.809 where: short stacking energy: -128.764 Base-Backbone interact. energy: -1.583 local terms energy: -162.939906 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -23.972 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: 8 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -379.205528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.205528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.205528 (E_RNA) where: Base-Base interactions energy: -222.208 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.404 local terms energy: -156.594251 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -333.765861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.765861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.765861 (E_RNA) where: Base-Base interactions energy: -188.180 where: short stacking energy: -108.584 Base-Backbone interact. energy: 0.021 local terms energy: -145.606740 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -23.209 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -221.749716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.749716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.749716 (E_RNA) where: Base-Base interactions energy: -91.029 where: short stacking energy: -75.315 Base-Backbone interact. energy: 0.575 local terms energy: -131.295441 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -5.896 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: 6 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -188.018374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.018374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.018374 (E_RNA) where: Base-Base interactions energy: -74.588 where: short stacking energy: -57.594 Base-Backbone interact. energy: -0.083 local terms energy: -113.347779 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: 3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -174.283831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.283831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.283831 (E_RNA) where: Base-Base interactions energy: -61.655 where: short stacking energy: -52.399 Base-Backbone interact. energy: 0.313 local terms energy: -112.941797 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -15.547 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -543.481480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.481480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.481480 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -163.593 Base-Backbone interact. energy: 0.659 local terms energy: -183.964603 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -558.174561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.174561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.174561 (E_RNA) where: Base-Base interactions energy: -388.697 where: short stacking energy: -137.302 Base-Backbone interact. energy: -1.443 local terms energy: -168.035086 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -444.672490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.672490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.672490 (E_RNA) where: Base-Base interactions energy: -278.824 where: short stacking energy: -130.484 Base-Backbone interact. energy: -1.867 local terms energy: -163.981129 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -396.034583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.034583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.034583 (E_RNA) where: Base-Base interactions energy: -223.343 where: short stacking energy: -122.538 Base-Backbone interact. energy: -1.246 local terms energy: -171.445939 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -325.124586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.124586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.124586 (E_RNA) where: Base-Base interactions energy: -179.979 where: short stacking energy: -91.404 Base-Backbone interact. energy: -0.793 local terms energy: -144.352815 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -226.360305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.360305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.360305 (E_RNA) where: Base-Base interactions energy: -82.199 where: short stacking energy: -61.333 Base-Backbone interact. energy: 0.135 local terms energy: -144.295837 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -170.924061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.924061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.924061 (E_RNA) where: Base-Base interactions energy: -58.330 where: short stacking energy: -56.525 Base-Backbone interact. energy: 0.265 local terms energy: -112.859210 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -16.824 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: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -165.479278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.479278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.479278 (E_RNA) where: Base-Base interactions energy: -63.490 where: short stacking energy: -39.197 Base-Backbone interact. energy: -1.638 local terms energy: -100.351024 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -11.718 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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -534.099971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.099971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.099971 (E_RNA) where: Base-Base interactions energy: -342.847 where: short stacking energy: -148.438 Base-Backbone interact. energy: 0.481 local terms energy: -191.734009 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -37.745 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: 3 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -563.278539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.278539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278539 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -159.483 Base-Backbone interact. energy: -1.151 local terms energy: -158.122869 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -454.733354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.733354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.733354 (E_RNA) where: Base-Base interactions energy: -284.771 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.343 local terms energy: -169.619598 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -389.812993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.812993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.812993 (E_RNA) where: Base-Base interactions energy: -234.961 where: short stacking energy: -132.431 Base-Backbone interact. energy: 2.344 local terms energy: -157.196300 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -19.739 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: 2 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -329.530841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.530841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.530841 (E_RNA) where: Base-Base interactions energy: -190.515 where: short stacking energy: -82.519 Base-Backbone interact. energy: 0.081 local terms energy: -139.096954 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -12.825 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: 4 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -238.627739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.627739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.627739 (E_RNA) where: Base-Base interactions energy: -101.278 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.777 local terms energy: -136.572505 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -11.288 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: 7 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -187.726562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.726562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.726562 (E_RNA) where: Base-Base interactions energy: -79.708 where: short stacking energy: -66.601 Base-Backbone interact. energy: 1.475 local terms energy: -109.493461 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -17.392 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: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -183.431444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.431444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.431444 (E_RNA) where: Base-Base interactions energy: -92.451 where: short stacking energy: -74.204 Base-Backbone interact. energy: -0.102 local terms energy: -90.878538 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: 0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -574.413839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.413839 (E_RNA) where: Base-Base interactions energy: -387.408 where: short stacking energy: -140.562 Base-Backbone interact. energy: 0.511 local terms energy: -187.516711 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -41.195 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: 5 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -525.878295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.878295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.878295 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.252 local terms energy: -188.937218 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -463.644733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.644733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.644733 (E_RNA) where: Base-Base interactions energy: -290.262 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.735 local terms energy: -172.647636 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -378.725211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.725211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.725211 (E_RNA) where: Base-Base interactions energy: -224.330 where: short stacking energy: -111.257 Base-Backbone interact. energy: -1.538 local terms energy: -152.857413 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -340.266740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.266740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.266740 (E_RNA) where: Base-Base interactions energy: -208.001 where: short stacking energy: -111.979 Base-Backbone interact. energy: -1.050 local terms energy: -131.215906 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -195.611381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.611381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.611381 (E_RNA) where: Base-Base interactions energy: -68.518 where: short stacking energy: -62.486 Base-Backbone interact. energy: 0.138 local terms energy: -127.231262 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -26.903 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: 7 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -229.500909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.500909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.500909 (E_RNA) where: Base-Base interactions energy: -94.123 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.914 local terms energy: -134.463566 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -173.152321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.152321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.152321 (E_RNA) where: Base-Base interactions energy: -70.214 where: short stacking energy: -61.247 Base-Backbone interact. energy: 2.069 local terms energy: -105.007914 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: 5.052 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -588.729160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.729160 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -153.263 Base-Backbone interact. energy: 1.765 local terms energy: -183.067244 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -35.946 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: 5 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -530.722510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.722510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.722510 (E_RNA) where: Base-Base interactions energy: -348.501 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.560 local terms energy: -181.661695 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -42.816 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: 1 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -454.594406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.594406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.594406 (E_RNA) where: Base-Base interactions energy: -289.523 where: short stacking energy: -135.408 Base-Backbone interact. energy: -2.191 local terms energy: -162.880633 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -28.081 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -366.088541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.088541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.088541 (E_RNA) where: Base-Base interactions energy: -225.287 where: short stacking energy: -111.510 Base-Backbone interact. energy: 1.493 local terms energy: -142.294624 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -352.220866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.220866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.220866 (E_RNA) where: Base-Base interactions energy: -206.751 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.090 local terms energy: -145.380386 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -214.516266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.516266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.516266 (E_RNA) where: Base-Base interactions energy: -103.796 where: short stacking energy: -81.434 Base-Backbone interact. energy: -0.840 local terms energy: -109.880367 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -12.135 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -175.126216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.126216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.126216 (E_RNA) where: Base-Base interactions energy: -58.232 where: short stacking energy: -47.900 Base-Backbone interact. energy: -0.926 local terms energy: -115.967940 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: 6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -180.254984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.254984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.254984 (E_RNA) where: Base-Base interactions energy: -58.106 where: short stacking energy: -38.764 Base-Backbone interact. energy: 1.455 local terms energy: -123.604552 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -556.687780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.687780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.687780 (E_RNA) where: Base-Base interactions energy: -380.679 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.945 local terms energy: -175.064101 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -512.036240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.036240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.036240 (E_RNA) where: Base-Base interactions energy: -332.925 where: short stacking energy: -155.306 Base-Backbone interact. energy: -1.066 local terms energy: -178.045568 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -473.124947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.124947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.124947 (E_RNA) where: Base-Base interactions energy: -307.126 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.350 local terms energy: -165.649065 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -352.369569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.369569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.369569 (E_RNA) where: Base-Base interactions energy: -202.878 where: short stacking energy: -99.835 Base-Backbone interact. energy: -0.737 local terms energy: -148.754594 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -347.808611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.808611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.808611 (E_RNA) where: Base-Base interactions energy: -207.847 where: short stacking energy: -110.323 Base-Backbone interact. energy: 0.213 local terms energy: -140.174644 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -222.141783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.141783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.141783 (E_RNA) where: Base-Base interactions energy: -86.760 where: short stacking energy: -63.444 Base-Backbone interact. energy: 0.732 local terms energy: -136.113644 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -20.944 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -182.385638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.385638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.385638 (E_RNA) where: Base-Base interactions energy: -67.560 where: short stacking energy: -48.517 Base-Backbone interact. energy: -0.166 local terms energy: -114.659808 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: 15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -153.062593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.062593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.062593 (E_RNA) where: Base-Base interactions energy: -55.731 where: short stacking energy: -41.008 Base-Backbone interact. energy: -1.511 local terms energy: -95.820547 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: 8.064 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -560.656474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.656474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656474 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.427 local terms energy: -172.018516 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -539.221912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.221912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221912 (E_RNA) where: Base-Base interactions energy: -344.475 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.701 local terms energy: -194.045542 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -444.703835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.703835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.703835 (E_RNA) where: Base-Base interactions energy: -287.216 where: short stacking energy: -128.124 Base-Backbone interact. energy: -2.472 local terms energy: -155.015401 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -365.791427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.791427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.791427 (E_RNA) where: Base-Base interactions energy: -219.944 where: short stacking energy: -105.704 Base-Backbone interact. energy: 0.604 local terms energy: -146.451597 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -20.926 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -338.931541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.931541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.931541 (E_RNA) where: Base-Base interactions energy: -202.902 where: short stacking energy: -101.162 Base-Backbone interact. energy: 1.776 local terms energy: -137.805806 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -170.301837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.301837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.301837 (E_RNA) where: Base-Base interactions energy: -69.245 where: short stacking energy: -49.918 Base-Backbone interact. energy: -1.174 local terms energy: -99.882352 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -179.906343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.906343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.906343 (E_RNA) where: Base-Base interactions energy: -79.852 where: short stacking energy: -68.577 Base-Backbone interact. energy: -0.805 local terms energy: -99.249734 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -0.186 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: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -168.188391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.188391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.188391 (E_RNA) where: Base-Base interactions energy: -65.319 where: short stacking energy: -56.385 Base-Backbone interact. energy: 0.327 local terms energy: -103.197141 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: 4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -534.284751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.284751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.284751 (E_RNA) where: Base-Base interactions energy: -371.306 where: short stacking energy: -156.074 Base-Backbone interact. energy: -1.351 local terms energy: -161.627018 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.685 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: 5 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -540.036194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036194 (E_RNA) where: Base-Base interactions energy: -350.489 where: short stacking energy: -168.236 Base-Backbone interact. energy: 0.060 local terms energy: -189.607313 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -466.575756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.575756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.575756 (E_RNA) where: Base-Base interactions energy: -300.649 where: short stacking energy: -125.529 Base-Backbone interact. energy: -1.937 local terms energy: -163.989857 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -364.532367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.532367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.532367 (E_RNA) where: Base-Base interactions energy: -204.072 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.378 local terms energy: -160.082419 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -370.091594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.091594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.091594 (E_RNA) where: Base-Base interactions energy: -212.707 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.951 local terms energy: -156.433216 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -212.640327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.640327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.640327 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -86.189 Base-Backbone interact. energy: -0.538 local terms energy: -123.050419 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -176.570216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.570216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.570216 (E_RNA) where: Base-Base interactions energy: -53.755 where: short stacking energy: -50.881 Base-Backbone interact. energy: -0.366 local terms energy: -122.449776 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: 4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -153.063071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.063071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.063071 (E_RNA) where: Base-Base interactions energy: -48.172 where: short stacking energy: -41.032 Base-Backbone interact. energy: 0.039 local terms energy: -104.929854 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: 11.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -557.183348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.183348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183348 (E_RNA) where: Base-Base interactions energy: -373.020 where: short stacking energy: -148.788 Base-Backbone interact. energy: -2.216 local terms energy: -181.947639 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -535.269606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.269606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.269606 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.590 local terms energy: -183.606829 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -41.352 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: 1 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -464.793599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.793599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.793599 (E_RNA) where: Base-Base interactions energy: -299.019 where: short stacking energy: -133.570 Base-Backbone interact. energy: -1.090 local terms energy: -164.684136 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -358.268772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.268772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.268772 (E_RNA) where: Base-Base interactions energy: -227.579 where: short stacking energy: -105.405 Base-Backbone interact. energy: 0.421 local terms energy: -131.110503 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -15.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -385.784463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.784463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.784463 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.459 local terms energy: -151.486222 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -19.279 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -197.784867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.784867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.784867 (E_RNA) where: Base-Base interactions energy: -70.688 where: short stacking energy: -57.321 Base-Backbone interact. energy: -0.179 local terms energy: -126.918081 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -15.542 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: 7 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -182.094701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.094701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.094701 (E_RNA) where: Base-Base interactions energy: -72.334 where: short stacking energy: -68.041 Base-Backbone interact. energy: 0.016 local terms energy: -109.776170 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -158.717540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.717540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.717540 (E_RNA) where: Base-Base interactions energy: -45.497 where: short stacking energy: -40.309 Base-Backbone interact. energy: 0.307 local terms energy: -113.527571 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -4.041 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: 178 Temperature: 0.900000 Total energy: -557.261698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.261698 (E_RNA) where: Base-Base interactions energy: -367.138 where: short stacking energy: -147.185 Base-Backbone interact. energy: -1.538 local terms energy: -188.586181 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -30.682 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: 5 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -522.676843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.676843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.676843 (E_RNA) where: Base-Base interactions energy: -346.676 where: short stacking energy: -164.771 Base-Backbone interact. energy: -1.017 local terms energy: -174.983775 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -41.114 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: 1 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -443.727106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.727106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.727106 (E_RNA) where: Base-Base interactions energy: -290.005 where: short stacking energy: -139.437 Base-Backbone interact. energy: 1.065 local terms energy: -154.787712 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -29.732 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: 2 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -378.145730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.145730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.145730 (E_RNA) where: Base-Base interactions energy: -228.547 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.391 local terms energy: -149.207095 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -29.709 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -357.826899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.826899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.826899 (E_RNA) where: Base-Base interactions energy: -216.828 where: short stacking energy: -105.007 Base-Backbone interact. energy: 0.241 local terms energy: -141.239987 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -213.365003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.365003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.365003 (E_RNA) where: Base-Base interactions energy: -101.219 where: short stacking energy: -77.365 Base-Backbone interact. energy: -0.430 local terms energy: -111.716112 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -7.658 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: 7 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -195.722386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.722386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.722386 (E_RNA) where: Base-Base interactions energy: -87.690 where: short stacking energy: -71.152 Base-Backbone interact. energy: 0.207 local terms energy: -108.239332 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -157.507728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.507728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.507728 (E_RNA) where: Base-Base interactions energy: -37.152 where: short stacking energy: -26.791 Base-Backbone interact. energy: 2.071 local terms energy: -122.426340 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: 8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -556.855101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.855101 (E_RNA) where: Base-Base interactions energy: -382.970 where: short stacking energy: -158.717 Base-Backbone interact. energy: -1.043 local terms energy: -172.842017 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -540.757144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.757144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757144 (E_RNA) where: Base-Base interactions energy: -344.607 where: short stacking energy: -156.548 Base-Backbone interact. energy: -1.605 local terms energy: -194.544993 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -433.446369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.446369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.446369 (E_RNA) where: Base-Base interactions energy: -267.376 where: short stacking energy: -113.641 Base-Backbone interact. energy: -2.122 local terms energy: -163.948752 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -21.267 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: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -358.167513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.167513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.167513 (E_RNA) where: Base-Base interactions energy: -212.052 where: short stacking energy: -104.403 Base-Backbone interact. energy: -0.825 local terms energy: -145.290490 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -348.819282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.819282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.819282 (E_RNA) where: Base-Base interactions energy: -202.587 where: short stacking energy: -102.235 Base-Backbone interact. energy: 0.412 local terms energy: -146.644707 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -174.047263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.047263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.047263 (E_RNA) where: Base-Base interactions energy: -67.191 where: short stacking energy: -64.535 Base-Backbone interact. energy: 1.988 local terms energy: -108.844225 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: 4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -170.538655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.538655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.538655 (E_RNA) where: Base-Base interactions energy: -62.470 where: short stacking energy: -53.051 Base-Backbone interact. energy: -0.626 local terms energy: -107.442293 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: 15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -168.315568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.315568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.315568 (E_RNA) where: Base-Base interactions energy: -64.459 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.731 local terms energy: -103.124773 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: 8.493 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -574.056174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.056174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056174 (E_RNA) where: Base-Base interactions energy: -372.112 where: short stacking energy: -180.130 Base-Backbone interact. energy: -0.811 local terms energy: -201.133064 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -556.800641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.800641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.800641 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -150.774 Base-Backbone interact. energy: 0.545 local terms energy: -183.230678 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -428.320357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.320357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.320357 (E_RNA) where: Base-Base interactions energy: -279.291 where: short stacking energy: -126.805 Base-Backbone interact. energy: -1.060 local terms energy: -147.969879 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -18.305 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: 2 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -373.706634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.706634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.706634 (E_RNA) where: Base-Base interactions energy: -217.195 where: short stacking energy: -102.769 Base-Backbone interact. energy: -1.272 local terms energy: -155.240078 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -374.193543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.193543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.193543 (E_RNA) where: Base-Base interactions energy: -217.133 where: short stacking energy: -112.952 Base-Backbone interact. energy: 0.089 local terms energy: -157.149545 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -214.771109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.771109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.771109 (E_RNA) where: Base-Base interactions energy: -92.903 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.579 local terms energy: -121.288404 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -176.800601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.800601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.800601 (E_RNA) where: Base-Base interactions energy: -62.169 where: short stacking energy: -58.436 Base-Backbone interact. energy: -1.247 local terms energy: -113.383885 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -21.369 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -165.035998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.035998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.035998 (E_RNA) where: Base-Base interactions energy: -80.458 where: short stacking energy: -42.936 Base-Backbone interact. energy: 0.694 local terms energy: -85.271544 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.480 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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -569.250195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.250195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.250195 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.771 local terms energy: -205.950839 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -551.095500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.095500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.095500 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -149.435 Base-Backbone interact. energy: -1.289 local terms energy: -176.171223 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -438.599083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.599083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.599083 (E_RNA) where: Base-Base interactions energy: -279.857 where: short stacking energy: -109.495 Base-Backbone interact. energy: -2.876 local terms energy: -155.866371 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -27.689 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: 8 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -394.650722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.650722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.650722 (E_RNA) where: Base-Base interactions energy: -230.255 where: short stacking energy: -120.459 Base-Backbone interact. energy: -1.060 local terms energy: -163.335049 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -371.291585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.291585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.291585 (E_RNA) where: Base-Base interactions energy: -225.547 where: short stacking energy: -110.539 Base-Backbone interact. energy: -0.866 local terms energy: -144.879180 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -188.310332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.310332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.310332 (E_RNA) where: Base-Base interactions energy: -66.047 where: short stacking energy: -56.613 Base-Backbone interact. energy: -0.808 local terms energy: -121.455184 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -188.682970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.682970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.682970 (E_RNA) where: Base-Base interactions energy: -74.966 where: short stacking energy: -58.052 Base-Backbone interact. energy: 1.248 local terms energy: -114.965701 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: 4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -158.978170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.978170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.978170 (E_RNA) where: Base-Base interactions energy: -62.772 where: short stacking energy: -47.361 Base-Backbone interact. energy: -0.208 local terms energy: -95.998281 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: 14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -572.427445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.427445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427445 (E_RNA) where: Base-Base interactions energy: -388.204 where: short stacking energy: -150.071 Base-Backbone interact. energy: -2.267 local terms energy: -181.956938 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -34.187 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: 5 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -521.306587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.306587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.306587 (E_RNA) where: Base-Base interactions energy: -341.141 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.941 local terms energy: -179.224961 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -438.136825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.136825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.136825 (E_RNA) where: Base-Base interactions energy: -266.110 where: short stacking energy: -121.918 Base-Backbone interact. energy: -1.996 local terms energy: -170.031261 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -20.028 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: 8 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -380.641597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.641597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.641597 (E_RNA) where: Base-Base interactions energy: -230.195 where: short stacking energy: -130.369 Base-Backbone interact. energy: 0.067 local terms energy: -150.512920 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -364.245487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.245487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.245487 (E_RNA) where: Base-Base interactions energy: -223.376 where: short stacking energy: -114.331 Base-Backbone interact. energy: -1.170 local terms energy: -139.700088 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -189.584389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.584389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.584389 (E_RNA) where: Base-Base interactions energy: -60.736 where: short stacking energy: -57.853 Base-Backbone interact. energy: -0.295 local terms energy: -128.553141 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -17.169 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -236.881561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.881561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.881561 (E_RNA) where: Base-Base interactions energy: -106.481 where: short stacking energy: -83.566 Base-Backbone interact. energy: 0.255 local terms energy: -130.655904 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -8.873 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: 182 Temperature: 1.350000 Total energy: -169.203195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.203195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.203195 (E_RNA) where: Base-Base interactions energy: -64.418 where: short stacking energy: -62.831 Base-Backbone interact. energy: -0.618 local terms energy: -104.167637 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -569.113645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113645 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -152.778 Base-Backbone interact. energy: -1.034 local terms energy: -182.958297 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -33.999 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -524.655562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.655562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.655562 (E_RNA) where: Base-Base interactions energy: -344.310 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.280 local terms energy: -180.066145 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -466.314566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.314566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.314566 (E_RNA) where: Base-Base interactions energy: -297.322 where: short stacking energy: -143.636 Base-Backbone interact. energy: -2.875 local terms energy: -166.117498 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -378.048729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.048729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.048729 (E_RNA) where: Base-Base interactions energy: -223.945 where: short stacking energy: -120.737 Base-Backbone interact. energy: 1.395 local terms energy: -155.498182 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -369.554228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.554228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.554228 (E_RNA) where: Base-Base interactions energy: -226.059 where: short stacking energy: -95.964 Base-Backbone interact. energy: -1.929 local terms energy: -141.566816 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -197.839866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.839866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.839866 (E_RNA) where: Base-Base interactions energy: -85.890 where: short stacking energy: -61.459 Base-Backbone interact. energy: -0.504 local terms energy: -111.445705 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: 5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -204.799891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.799891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.799891 (E_RNA) where: Base-Base interactions energy: -96.284 where: short stacking energy: -60.950 Base-Backbone interact. energy: 0.715 local terms energy: -109.231290 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -7.241 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: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -151.519659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.519659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.519659 (E_RNA) where: Base-Base interactions energy: -46.590 where: short stacking energy: -41.969 Base-Backbone interact. energy: -0.557 local terms energy: -104.372415 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: 8.079 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: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -556.197319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.197319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.197319 (E_RNA) where: Base-Base interactions energy: -379.066 where: short stacking energy: -141.943 Base-Backbone interact. energy: -1.829 local terms energy: -175.302124 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -533.418646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.418646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.418646 (E_RNA) where: Base-Base interactions energy: -349.675 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.102 local terms energy: -183.641394 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -40.594 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -476.184005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.184005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.184005 (E_RNA) where: Base-Base interactions energy: -303.945 where: short stacking energy: -137.777 Base-Backbone interact. energy: 0.082 local terms energy: -172.320976 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -378.987889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.987889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.987889 (E_RNA) where: Base-Base interactions energy: -214.813 where: short stacking energy: -100.053 Base-Backbone interact. energy: -1.527 local terms energy: -162.648252 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -24.590 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -343.682786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.682786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.682786 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -93.772 Base-Backbone interact. energy: -0.976 local terms energy: -144.378103 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -16.268 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: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -217.931569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.931569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.931569 (E_RNA) where: Base-Base interactions energy: -77.398 where: short stacking energy: -52.489 Base-Backbone interact. energy: -0.104 local terms energy: -140.430422 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -25.319 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: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -182.083547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.083547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.083547 (E_RNA) where: Base-Base interactions energy: -62.255 where: short stacking energy: -45.939 Base-Backbone interact. energy: 0.119 local terms energy: -119.947484 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: 5.968 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: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -165.862739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.862739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.862739 (E_RNA) where: Base-Base interactions energy: -56.147 where: short stacking energy: -48.692 Base-Backbone interact. energy: -2.151 local terms energy: -107.564482 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -569.301234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.301234 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -148.615 Base-Backbone interact. energy: 1.169 local terms energy: -172.835789 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -34.048 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: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -538.277736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.277736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277736 (E_RNA) where: Base-Base interactions energy: -345.410 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.221 local terms energy: -192.647391 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -470.191656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.191656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191656 (E_RNA) where: Base-Base interactions energy: -301.501 where: short stacking energy: -135.494 Base-Backbone interact. energy: -1.569 local terms energy: -167.121313 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -413.040932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.040932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.040932 (E_RNA) where: Base-Base interactions energy: -248.360 where: short stacking energy: -129.286 Base-Backbone interact. energy: -1.415 local terms energy: -163.265553 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -333.463787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.463787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.463787 (E_RNA) where: Base-Base interactions energy: -194.021 where: short stacking energy: -106.032 Base-Backbone interact. energy: -1.126 local terms energy: -138.317584 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -14.376 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: 7 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -204.816527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.816527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.816527 (E_RNA) where: Base-Base interactions energy: -103.827 where: short stacking energy: -66.656 Base-Backbone interact. energy: -0.291 local terms energy: -100.697714 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: 4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -220.580206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.580206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.580206 (E_RNA) where: Base-Base interactions energy: -112.219 where: short stacking energy: -57.686 Base-Backbone interact. energy: -0.972 local terms energy: -107.389135 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: 5.389 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -178.455211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.455211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.455211 (E_RNA) where: Base-Base interactions energy: -75.291 where: short stacking energy: -48.450 Base-Backbone interact. energy: 3.298 local terms energy: -106.461982 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: 10.245 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -551.713290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.713290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.713290 (E_RNA) where: Base-Base interactions energy: -355.021 where: short stacking energy: -180.387 Base-Backbone interact. energy: -0.007 local terms energy: -196.685275 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -543.692527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.692527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692527 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.820 local terms energy: -158.140753 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -467.078074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.078074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.078074 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -125.989 Base-Backbone interact. energy: -1.787 local terms energy: -158.932808 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -383.467169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.467169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.467169 (E_RNA) where: Base-Base interactions energy: -229.330 where: short stacking energy: -115.743 Base-Backbone interact. energy: 0.672 local terms energy: -154.809227 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -376.680663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.680663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.680663 (E_RNA) where: Base-Base interactions energy: -221.110 where: short stacking energy: -117.323 Base-Backbone interact. energy: 1.024 local terms energy: -156.594491 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -221.610006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.610006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.610006 (E_RNA) where: Base-Base interactions energy: -103.084 where: short stacking energy: -64.887 Base-Backbone interact. energy: 1.448 local terms energy: -119.974159 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: 1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -187.238837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.238837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.238837 (E_RNA) where: Base-Base interactions energy: -63.156 where: short stacking energy: -55.241 Base-Backbone interact. energy: 0.290 local terms energy: -124.372241 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: 2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -209.913906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.913906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.913906 (E_RNA) where: Base-Base interactions energy: -125.149 where: short stacking energy: -62.540 Base-Backbone interact. energy: -0.769 local terms energy: -83.995552 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -10.360 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: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -542.850819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.850819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.850819 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -163.257 Base-Backbone interact. energy: 0.018 local terms energy: -190.237447 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -35.067 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: 187 Temperature: 0.964286 Total energy: -538.974828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.974828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974828 (E_RNA) where: Base-Base interactions energy: -377.716 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.151 local terms energy: -161.107632 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -30.720 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: 187 Temperature: 1.028571 Total energy: -481.038578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.038578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.038578 (E_RNA) where: Base-Base interactions energy: -311.737 where: short stacking energy: -130.412 Base-Backbone interact. energy: -1.826 local terms energy: -167.475471 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -376.186552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.186552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.186552 (E_RNA) where: Base-Base interactions energy: -235.818 where: short stacking energy: -117.838 Base-Backbone interact. energy: 0.580 local terms energy: -140.948414 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -331.208439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.208439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.208439 (E_RNA) where: Base-Base interactions energy: -188.040 where: short stacking energy: -99.363 Base-Backbone interact. energy: -1.442 local terms energy: -141.726120 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -169.632439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.632439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.632439 (E_RNA) where: Base-Base interactions energy: -54.604 where: short stacking energy: -49.637 Base-Backbone interact. energy: -0.993 local terms energy: -114.035153 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: 1.686 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -197.973536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.973536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.973536 (E_RNA) where: Base-Base interactions energy: -83.474 where: short stacking energy: -59.765 Base-Backbone interact. energy: -0.941 local terms energy: -113.559404 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -3.503 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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -202.365183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.365183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.365183 (E_RNA) where: Base-Base interactions energy: -90.729 where: short stacking energy: -41.588 Base-Backbone interact. energy: -0.065 local terms energy: -111.571018 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: 2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -550.112618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.112618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.112618 (E_RNA) where: Base-Base interactions energy: -378.043 where: short stacking energy: -143.225 Base-Backbone interact. energy: 0.272 local terms energy: -172.341180 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -543.098750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.098750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.098750 (E_RNA) where: Base-Base interactions energy: -364.783 where: short stacking energy: -179.106 Base-Backbone interact. energy: 0.114 local terms energy: -178.429991 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -478.216865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.216865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.216865 (E_RNA) where: Base-Base interactions energy: -308.543 where: short stacking energy: -127.983 Base-Backbone interact. energy: -1.894 local terms energy: -167.780168 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -381.041072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.041072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.041072 (E_RNA) where: Base-Base interactions energy: -230.362 where: short stacking energy: -110.985 Base-Backbone interact. energy: 1.061 local terms energy: -151.739575 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -327.533905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.533905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.533905 (E_RNA) where: Base-Base interactions energy: -198.250 where: short stacking energy: -94.515 Base-Backbone interact. energy: 2.173 local terms energy: -131.456566 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -11.019 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -180.184799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.184799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.184799 (E_RNA) where: Base-Base interactions energy: -58.112 where: short stacking energy: -57.940 Base-Backbone interact. energy: -0.872 local terms energy: -121.201118 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: 0.736 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: 188 Temperature: 1.285714 Total energy: -233.657041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.657041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.657041 (E_RNA) where: Base-Base interactions energy: -122.532 where: short stacking energy: -78.781 Base-Backbone interact. energy: -0.693 local terms energy: -110.432111 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -18.525 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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -196.233737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.233737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.233737 (E_RNA) where: Base-Base interactions energy: -96.448 where: short stacking energy: -60.823 Base-Backbone interact. energy: -0.677 local terms energy: -99.108918 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -18.199 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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -551.480954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.480954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.480954 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.730 local terms energy: -159.335147 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -547.403544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.403544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403544 (E_RNA) where: Base-Base interactions energy: -358.915 where: short stacking energy: -174.214 Base-Backbone interact. energy: -1.910 local terms energy: -186.578631 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -474.392192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.392192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.392192 (E_RNA) where: Base-Base interactions energy: -293.368 where: short stacking energy: -133.668 Base-Backbone interact. energy: -1.718 local terms energy: -179.306740 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -374.793377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.793377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.793377 (E_RNA) where: Base-Base interactions energy: -211.700 where: short stacking energy: -122.068 Base-Backbone interact. energy: -2.057 local terms energy: -161.036926 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -22.509 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: 2 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -317.761221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.761221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.761221 (E_RNA) where: Base-Base interactions energy: -187.516 where: short stacking energy: -78.286 Base-Backbone interact. energy: -1.267 local terms energy: -128.977974 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -18.025 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: 4 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -170.166890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.166890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.166890 (E_RNA) where: Base-Base interactions energy: -65.593 where: short stacking energy: -59.462 Base-Backbone interact. energy: 0.457 local terms energy: -105.030569 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: 3.935 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: 6 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -237.662026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.662026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.662026 (E_RNA) where: Base-Base interactions energy: -114.518 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.775 local terms energy: -122.368867 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -17.982 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: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -166.240123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.240123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.240123 (E_RNA) where: Base-Base interactions energy: -62.763 where: short stacking energy: -50.990 Base-Backbone interact. energy: 2.035 local terms energy: -105.511462 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: 6.349 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -561.548685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.548685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548685 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -139.578 Base-Backbone interact. energy: -2.095 local terms energy: -165.880013 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -542.321391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.321391 (E_RNA) where: Base-Base interactions energy: -345.590 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.613 local terms energy: -196.118140 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -41.240 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: 1 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -470.389726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.389726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.389726 (E_RNA) where: Base-Base interactions energy: -310.344 where: short stacking energy: -133.367 Base-Backbone interact. energy: -1.455 local terms energy: -158.590861 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -349.920246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.920246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.920246 (E_RNA) where: Base-Base interactions energy: -208.568 where: short stacking energy: -99.283 Base-Backbone interact. energy: -1.627 local terms energy: -139.725321 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -16.502 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -325.084137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.084137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.084137 (E_RNA) where: Base-Base interactions energy: -179.549 where: short stacking energy: -81.282 Base-Backbone interact. energy: -1.258 local terms energy: -144.277965 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -184.704088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.704088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.704088 (E_RNA) where: Base-Base interactions energy: -88.488 where: short stacking energy: -71.643 Base-Backbone interact. energy: -0.228 local terms energy: -95.987960 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: 5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -173.803707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.803707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.803707 (E_RNA) where: Base-Base interactions energy: -63.099 where: short stacking energy: -55.982 Base-Backbone interact. energy: -2.098 local terms energy: -108.607364 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -14.658 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -236.282831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.282831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.282831 (E_RNA) where: Base-Base interactions energy: -116.918 where: short stacking energy: -69.273 Base-Backbone interact. energy: 1.436 local terms energy: -120.800518 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: 3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -572.811725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.811725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811725 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.829 local terms energy: -168.672341 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -559.732410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.732410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.732410 (E_RNA) where: Base-Base interactions energy: -366.987 where: short stacking energy: -173.769 Base-Backbone interact. energy: 0.791 local terms energy: -193.536268 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -41.303 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -465.255540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.255540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.255540 (E_RNA) where: Base-Base interactions energy: -294.432 where: short stacking energy: -124.608 Base-Backbone interact. energy: -3.101 local terms energy: -167.722268 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -347.324423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.324423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.324423 (E_RNA) where: Base-Base interactions energy: -211.401 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.777 local terms energy: -135.145879 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -347.674796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.674796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.674796 (E_RNA) where: Base-Base interactions energy: -211.181 where: short stacking energy: -100.870 Base-Backbone interact. energy: 0.663 local terms energy: -137.157685 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -22.005 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -207.195811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.195811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.195811 (E_RNA) where: Base-Base interactions energy: -82.110 where: short stacking energy: -54.499 Base-Backbone interact. energy: 0.983 local terms energy: -126.069087 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -163.819161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.819161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.819161 (E_RNA) where: Base-Base interactions energy: -62.381 where: short stacking energy: -57.651 Base-Backbone interact. energy: 1.699 local terms energy: -103.137741 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -14.741 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -206.567431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.567431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.567431 (E_RNA) where: Base-Base interactions energy: -88.678 where: short stacking energy: -56.236 Base-Backbone interact. energy: -1.013 local terms energy: -116.876693 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -3.112 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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -551.647567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647567 (E_RNA) where: Base-Base interactions energy: -351.820 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.077 local terms energy: -199.751332 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -559.686247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.686247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686247 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -151.241 Base-Backbone interact. energy: -1.836 local terms energy: -170.756615 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -33.279 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: 1 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -465.960832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.960832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.960832 (E_RNA) where: Base-Base interactions energy: -306.642 where: short stacking energy: -121.894 Base-Backbone interact. energy: 0.128 local terms energy: -159.446233 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -20.827 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: 2 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -345.984836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.984836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.984836 (E_RNA) where: Base-Base interactions energy: -227.024 where: short stacking energy: -103.227 Base-Backbone interact. energy: 5.347 local terms energy: -124.308007 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -343.386983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.386983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.386983 (E_RNA) where: Base-Base interactions energy: -208.502 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.760 local terms energy: -134.125878 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -192.508764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.508764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.508764 (E_RNA) where: Base-Base interactions energy: -91.077 where: short stacking energy: -69.234 Base-Backbone interact. energy: 1.290 local terms energy: -102.721275 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: 2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -216.328882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.328882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.328882 (E_RNA) where: Base-Base interactions energy: -94.984 where: short stacking energy: -59.059 Base-Backbone interact. energy: -0.469 local terms energy: -120.875981 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -163.605970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.605970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.605970 (E_RNA) where: Base-Base interactions energy: -57.918 where: short stacking energy: -54.297 Base-Backbone interact. energy: 0.342 local terms energy: -106.029996 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: 12.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -557.304524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.304524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304524 (E_RNA) where: Base-Base interactions energy: -375.176 where: short stacking energy: -172.164 Base-Backbone interact. energy: 1.353 local terms energy: -183.481438 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -547.569457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.569457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569457 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -153.607 Base-Backbone interact. energy: -1.312 local terms energy: -172.804048 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -34.447 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: 1 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -446.916698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.916698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.916698 (E_RNA) where: Base-Base interactions energy: -283.756 where: short stacking energy: -120.287 Base-Backbone interact. energy: -2.607 local terms energy: -160.554360 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -367.880411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.880411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.880411 (E_RNA) where: Base-Base interactions energy: -219.485 where: short stacking energy: -103.023 Base-Backbone interact. energy: -0.923 local terms energy: -147.472118 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -26.314 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: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -305.907409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.907409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.907409 (E_RNA) where: Base-Base interactions energy: -174.651 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.842 local terms energy: -130.413966 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -242.920004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.920004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.920004 (E_RNA) where: Base-Base interactions energy: -96.796 where: short stacking energy: -68.784 Base-Backbone interact. energy: -1.533 local terms energy: -144.590432 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -23.202 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -164.754453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.754453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.754453 (E_RNA) where: Base-Base interactions energy: -54.985 where: short stacking energy: -44.168 Base-Backbone interact. energy: 0.386 local terms energy: -110.155521 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: 9.446 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: 193 Temperature: 1.350000 Total energy: -161.075112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.075112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.075112 (E_RNA) where: Base-Base interactions energy: -60.114 where: short stacking energy: -38.911 Base-Backbone interact. energy: -1.541 local terms energy: -99.420258 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: 10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -550.955541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955541 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -147.092 Base-Backbone interact. energy: -1.067 local terms energy: -172.711450 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -541.717312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.717312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717312 (E_RNA) where: Base-Base interactions energy: -359.866 where: short stacking energy: -164.292 Base-Backbone interact. energy: 0.284 local terms energy: -182.135646 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -457.295799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.295799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.295799 (E_RNA) where: Base-Base interactions energy: -296.787 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.792 local terms energy: -159.716636 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -373.561190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.561190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.561190 (E_RNA) where: Base-Base interactions energy: -217.621 where: short stacking energy: -112.847 Base-Backbone interact. energy: 1.980 local terms energy: -157.919588 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -311.686094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.686094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.686094 (E_RNA) where: Base-Base interactions energy: -176.020 where: short stacking energy: -68.056 Base-Backbone interact. energy: 0.395 local terms energy: -136.061057 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -4.844 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: 6 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -236.473531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.473531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.473531 (E_RNA) where: Base-Base interactions energy: -105.870 where: short stacking energy: -59.942 Base-Backbone interact. energy: -0.906 local terms energy: -129.697525 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -199.687179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.687179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.687179 (E_RNA) where: Base-Base interactions energy: -85.470 where: short stacking energy: -63.549 Base-Backbone interact. energy: -0.640 local terms energy: -113.577564 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -157.620491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.620491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.620491 (E_RNA) where: Base-Base interactions energy: -48.617 where: short stacking energy: -46.879 Base-Backbone interact. energy: -0.691 local terms energy: -108.312686 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -10.200 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -573.482444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482444 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -153.599 Base-Backbone interact. energy: 1.074 local terms energy: -186.482357 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -33.462 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: 5 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -534.521378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.521378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.521378 (E_RNA) where: Base-Base interactions energy: -341.983 where: short stacking energy: -143.880 Base-Backbone interact. energy: 3.239 local terms energy: -195.777712 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -446.459523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.459523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.459523 (E_RNA) where: Base-Base interactions energy: -281.687 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.616 local terms energy: -164.156317 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -24.178 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: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -401.446151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.446151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.446151 (E_RNA) where: Base-Base interactions energy: -246.607 where: short stacking energy: -120.553 Base-Backbone interact. energy: -1.081 local terms energy: -153.757824 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -315.270658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.270658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.270658 (E_RNA) where: Base-Base interactions energy: -185.825 where: short stacking energy: -80.421 Base-Backbone interact. energy: -1.204 local terms energy: -128.241364 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -19.956 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: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -252.489484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.489484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.489484 (E_RNA) where: Base-Base interactions energy: -133.127 where: short stacking energy: -66.650 Base-Backbone interact. energy: -0.526 local terms energy: -118.836834 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.722 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -197.544632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.544632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.544632 (E_RNA) where: Base-Base interactions energy: -73.747 where: short stacking energy: -62.279 Base-Backbone interact. energy: 0.551 local terms energy: -124.348334 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -179.891741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.891741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.891741 (E_RNA) where: Base-Base interactions energy: -75.500 where: short stacking energy: -58.901 Base-Backbone interact. energy: -1.017 local terms energy: -103.375164 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -9.698 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: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -563.209184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.209184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.209184 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.848 local terms energy: -184.087473 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -32.678 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: 5 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -560.059702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059702 (E_RNA) where: Base-Base interactions energy: -360.710 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.466 local terms energy: -198.884153 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -474.970969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.970969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.970969 (E_RNA) where: Base-Base interactions energy: -301.776 where: short stacking energy: -141.288 Base-Backbone interact. energy: -3.956 local terms energy: -169.238980 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -371.221699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.221699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.221699 (E_RNA) where: Base-Base interactions energy: -234.242 where: short stacking energy: -116.819 Base-Backbone interact. energy: 2.714 local terms energy: -139.693894 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -319.831533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.831533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.831533 (E_RNA) where: Base-Base interactions energy: -170.379 where: short stacking energy: -100.483 Base-Backbone interact. energy: 0.961 local terms energy: -150.413520 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -21.061 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -274.356020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.356020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.356020 (E_RNA) where: Base-Base interactions energy: -164.481 where: short stacking energy: -70.309 Base-Backbone interact. energy: -0.827 local terms energy: -109.048125 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: 4.547 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: 4 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -186.077787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.077787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.077787 (E_RNA) where: Base-Base interactions energy: -68.585 where: short stacking energy: -58.979 Base-Backbone interact. energy: -0.772 local terms energy: -116.720940 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -191.591181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.591181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.591181 (E_RNA) where: Base-Base interactions energy: -65.214 where: short stacking energy: -57.171 Base-Backbone interact. energy: 3.109 local terms energy: -129.486685 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -9.917 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: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -559.347751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.347751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.347751 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.957 local terms energy: -189.274647 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -551.009644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.009644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.009644 (E_RNA) where: Base-Base interactions energy: -352.906 where: short stacking energy: -184.254 Base-Backbone interact. energy: 0.083 local terms energy: -198.186907 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -45.926 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: 1 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -477.389523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.389523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.389523 (E_RNA) where: Base-Base interactions energy: -311.948 where: short stacking energy: -136.023 Base-Backbone interact. energy: 0.327 local terms energy: -165.768616 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -411.637123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.637123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.637123 (E_RNA) where: Base-Base interactions energy: -233.745 where: short stacking energy: -135.777 Base-Backbone interact. energy: 1.013 local terms energy: -178.905267 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -329.068129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.068129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.068129 (E_RNA) where: Base-Base interactions energy: -178.077 where: short stacking energy: -103.420 Base-Backbone interact. energy: 0.404 local terms energy: -151.395694 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -21.694 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: 2 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -278.338584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.338584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.338584 (E_RNA) where: Base-Base interactions energy: -163.869 where: short stacking energy: -82.746 Base-Backbone interact. energy: 1.918 local terms energy: -116.387371 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: 1.392 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -166.628674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.628674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.628674 (E_RNA) where: Base-Base interactions energy: -57.756 where: short stacking energy: -54.289 Base-Backbone interact. energy: -0.361 local terms energy: -108.511273 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -2.461 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -194.308953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.308953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.308953 (E_RNA) where: Base-Base interactions energy: -80.908 where: short stacking energy: -77.453 Base-Backbone interact. energy: -1.308 local terms energy: -112.093782 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -562.354878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354878 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.282 local terms energy: -188.564639 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -544.561243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.561243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.561243 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.030 local terms energy: -174.205087 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -30.649 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: 198 Temperature: 1.028571 Total energy: -478.742384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.742384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742384 (E_RNA) where: Base-Base interactions energy: -311.865 where: short stacking energy: -138.488 Base-Backbone interact. energy: -1.175 local terms energy: -165.702558 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -391.928982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.928982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.928982 (E_RNA) where: Base-Base interactions energy: -237.054 where: short stacking energy: -122.695 Base-Backbone interact. energy: -0.297 local terms energy: -154.578401 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -297.721310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.721310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.721310 (E_RNA) where: Base-Base interactions energy: -165.123 where: short stacking energy: -82.513 Base-Backbone interact. energy: 1.362 local terms energy: -133.960851 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -28.720 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: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -304.954793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.954793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.954793 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -92.489 Base-Backbone interact. energy: 0.032 local terms energy: -136.987478 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -179.858760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.858760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.858760 (E_RNA) where: Base-Base interactions energy: -66.770 where: short stacking energy: -62.193 Base-Backbone interact. energy: 0.989 local terms energy: -114.077674 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -165.662822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.662822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.662822 (E_RNA) where: Base-Base interactions energy: -52.386 where: short stacking energy: -40.606 Base-Backbone interact. energy: -0.719 local terms energy: -112.558073 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: 2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -549.472197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.472197 (E_RNA) where: Base-Base interactions energy: -351.566 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.756 local terms energy: -197.149673 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -41.957 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: 1 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -489.169008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.169008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.169008 (E_RNA) where: Base-Base interactions energy: -319.165 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.966 local terms energy: -169.038125 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -544.498032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.498032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.498032 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -158.583 Base-Backbone interact. energy: -1.443 local terms energy: -170.010930 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -30.688 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -392.499360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.499360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.499360 (E_RNA) where: Base-Base interactions energy: -235.425 where: short stacking energy: -133.190 Base-Backbone interact. energy: -1.070 local terms energy: -156.003606 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -24.493 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: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -298.318736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.318736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.318736 (E_RNA) where: Base-Base interactions energy: -166.408 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.850 local terms energy: -131.060738 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -314.113858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.113858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.113858 (E_RNA) where: Base-Base interactions energy: -174.883 where: short stacking energy: -76.695 Base-Backbone interact. energy: -0.917 local terms energy: -138.313793 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -1.016 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: 4 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -201.294628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.294628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.294628 (E_RNA) where: Base-Base interactions energy: -74.459 where: short stacking energy: -71.517 Base-Backbone interact. energy: -0.304 local terms energy: -126.532147 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: 0.389 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -161.450300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.450300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.450300 (E_RNA) where: Base-Base interactions energy: -65.193 where: short stacking energy: -45.828 Base-Backbone interact. energy: 0.002 local terms energy: -96.259908 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: 7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -536.707828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.707828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.707828 (E_RNA) where: Base-Base interactions energy: -356.267 where: short stacking energy: -160.965 Base-Backbone interact. energy: -3.832 local terms energy: -176.608544 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -491.654906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.654906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.654906 (E_RNA) where: Base-Base interactions energy: -325.023 where: short stacking energy: -134.956 Base-Backbone interact. energy: 0.259 local terms energy: -166.890661 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -519.699579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.699579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.699579 (E_RNA) where: Base-Base interactions energy: -359.782 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.993 local terms energy: -158.925255 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -390.661137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.661137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.661137 (E_RNA) where: Base-Base interactions energy: -237.656 where: short stacking energy: -113.752 Base-Backbone interact. energy: 0.843 local terms energy: -153.848104 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -334.879168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.879168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.879168 (E_RNA) where: Base-Base interactions energy: -180.008 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.605 local terms energy: -154.265642 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -276.689398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.689398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.689398 (E_RNA) where: Base-Base interactions energy: -152.430 where: short stacking energy: -69.001 Base-Backbone interact. energy: -0.783 local terms energy: -123.476637 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -186.983463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.983463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.983463 (E_RNA) where: Base-Base interactions energy: -66.623 where: short stacking energy: -60.998 Base-Backbone interact. energy: -0.221 local terms energy: -120.140028 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -165.926420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.926420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.926420 (E_RNA) where: Base-Base interactions energy: -52.571 where: short stacking energy: -31.816 Base-Backbone interact. energy: 1.914 local terms energy: -115.269430 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: 3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -552.961576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961576 (E_RNA) where: Base-Base interactions energy: -355.031 where: short stacking energy: -159.738 Base-Backbone interact. energy: -2.622 local terms energy: -195.308259 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -36.414 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: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -566.680944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680944 (E_RNA) where: Base-Base interactions energy: -391.191 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.838 local terms energy: -174.652642 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -33.875 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: 1 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -482.227178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.227178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.227178 (E_RNA) where: Base-Base interactions energy: -315.784 where: short stacking energy: -137.753 Base-Backbone interact. energy: -1.447 local terms energy: -164.996596 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -396.376714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.376714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.376714 (E_RNA) where: Base-Base interactions energy: -255.418 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.839 local terms energy: -140.119792 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -332.908218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.908218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.908218 (E_RNA) where: Base-Base interactions energy: -194.559 where: short stacking energy: -102.501 Base-Backbone interact. energy: -0.374 local terms energy: -137.974826 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -20.694 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: 2 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -286.865796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.865796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.865796 (E_RNA) where: Base-Base interactions energy: -175.999 where: short stacking energy: -95.581 Base-Backbone interact. energy: -0.224 local terms energy: -110.642721 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -194.214672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.214672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.214672 (E_RNA) where: Base-Base interactions energy: -79.952 where: short stacking energy: -70.119 Base-Backbone interact. energy: -1.573 local terms energy: -112.689877 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -148.633621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.633621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.633621 (E_RNA) where: Base-Base interactions energy: -43.772 where: short stacking energy: -32.025 Base-Backbone interact. energy: -1.088 local terms energy: -103.773871 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: 8.950 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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -587.534328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.534328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534328 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -161.446 Base-Backbone interact. energy: -1.270 local terms energy: -175.954525 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -28.262 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: 5 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -546.881924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.881924 (E_RNA) where: Base-Base interactions energy: -352.949 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.793 local terms energy: -193.140218 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -488.160087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.160087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.160087 (E_RNA) where: Base-Base interactions energy: -312.571 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.830 local terms energy: -174.758658 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -34.008 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: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -421.033175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.033175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.033175 (E_RNA) where: Base-Base interactions energy: -255.046 where: short stacking energy: -133.564 Base-Backbone interact. energy: -1.288 local terms energy: -164.699082 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -331.382254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.382254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.382254 (E_RNA) where: Base-Base interactions energy: -190.682 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.378 local terms energy: -140.321991 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -352.026832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.026832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.026832 (E_RNA) where: Base-Base interactions energy: -225.215 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.578 local terms energy: -126.233768 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -14.818 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -168.418839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.418839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.418839 (E_RNA) where: Base-Base interactions energy: -54.090 where: short stacking energy: -40.148 Base-Backbone interact. energy: -0.680 local terms energy: -113.648928 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: 7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -186.193164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.193164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.193164 (E_RNA) where: Base-Base interactions energy: -62.790 where: short stacking energy: -50.637 Base-Backbone interact. energy: -1.098 local terms energy: -122.305349 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -585.015125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.015125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.015125 (E_RNA) where: Base-Base interactions energy: -402.520 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.759 local terms energy: -181.736491 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -558.347015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347015 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -167.435 Base-Backbone interact. energy: -1.233 local terms energy: -196.587009 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -487.610576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.610576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.610576 (E_RNA) where: Base-Base interactions energy: -307.917 where: short stacking energy: -138.636 Base-Backbone interact. energy: -1.872 local terms energy: -177.821747 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -36.099 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: 8 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -404.887245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.887245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.887245 (E_RNA) where: Base-Base interactions energy: -243.711 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.076 local terms energy: -161.100504 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -319.700014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.700014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.700014 (E_RNA) where: Base-Base interactions energy: -187.793 where: short stacking energy: -119.357 Base-Backbone interact. energy: 4.037 local terms energy: -135.944004 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -327.138079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.138079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138079 (E_RNA) where: Base-Base interactions energy: -201.353 where: short stacking energy: -99.532 Base-Backbone interact. energy: -0.670 local terms energy: -125.114488 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -172.199170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.199170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.199170 (E_RNA) where: Base-Base interactions energy: -57.390 where: short stacking energy: -45.884 Base-Backbone interact. energy: -0.853 local terms energy: -113.956787 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: 8.046 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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -178.081983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.081983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.081983 (E_RNA) where: Base-Base interactions energy: -75.074 where: short stacking energy: -63.360 Base-Backbone interact. energy: 0.247 local terms energy: -103.255490 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -10.680 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -568.431646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431646 (E_RNA) where: Base-Base interactions energy: -374.492 where: short stacking energy: -172.157 Base-Backbone interact. energy: 0.536 local terms energy: -194.475386 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -577.118665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118665 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -168.654 Base-Backbone interact. energy: -1.651 local terms energy: -178.010070 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -493.788634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.788634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.788634 (E_RNA) where: Base-Base interactions energy: -329.481 where: short stacking energy: -139.709 Base-Backbone interact. energy: -1.262 local terms energy: -163.045136 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -402.727264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.727264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.727264 (E_RNA) where: Base-Base interactions energy: -228.883 where: short stacking energy: -120.366 Base-Backbone interact. energy: -1.996 local terms energy: -171.847921 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -322.850444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.850444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.850444 (E_RNA) where: Base-Base interactions energy: -175.707 where: short stacking energy: -94.217 Base-Backbone interact. energy: -1.202 local terms energy: -145.942214 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -289.728263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.728263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.728263 (E_RNA) where: Base-Base interactions energy: -154.640 where: short stacking energy: -81.597 Base-Backbone interact. energy: -1.183 local terms energy: -133.904787 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -187.669955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.669955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.669955 (E_RNA) where: Base-Base interactions energy: -77.813 where: short stacking energy: -56.776 Base-Backbone interact. energy: -0.727 local terms energy: -109.129621 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -15.203 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: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -158.756527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.756527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.756527 (E_RNA) where: Base-Base interactions energy: -55.897 where: short stacking energy: -48.668 Base-Backbone interact. energy: -0.494 local terms energy: -102.365364 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: 8.236 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -561.521588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521588 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.711 local terms energy: -193.615942 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -562.051334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.051334 (E_RNA) where: Base-Base interactions energy: -386.219 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.323 local terms energy: -175.509369 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -31.469 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: 1 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -493.012188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.012188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012188 (E_RNA) where: Base-Base interactions energy: -318.685 where: short stacking energy: -153.805 Base-Backbone interact. energy: -1.173 local terms energy: -173.154945 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -396.581121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.581121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.581121 (E_RNA) where: Base-Base interactions energy: -244.242 where: short stacking energy: -121.265 Base-Backbone interact. energy: 0.106 local terms energy: -152.445461 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -291.909766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.909766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.909766 (E_RNA) where: Base-Base interactions energy: -171.456 where: short stacking energy: -93.159 Base-Backbone interact. energy: -1.082 local terms energy: -119.371555 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -308.600731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.600731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.600731 (E_RNA) where: Base-Base interactions energy: -172.452 where: short stacking energy: -82.122 Base-Backbone interact. energy: -1.191 local terms energy: -134.958045 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -177.008190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.008190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.008190 (E_RNA) where: Base-Base interactions energy: -79.585 where: short stacking energy: -43.479 Base-Backbone interact. energy: -1.444 local terms energy: -95.978808 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: 16.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -132.040146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.040146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.040146 (E_RNA) where: Base-Base interactions energy: -29.619 where: short stacking energy: -26.819 Base-Backbone interact. energy: -0.816 local terms energy: -101.605087 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.366 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: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -601.654065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.654065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.654065 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.719 local terms energy: -188.698348 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -36.109 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: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -532.330123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.330123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.330123 (E_RNA) where: Base-Base interactions energy: -346.303 where: short stacking energy: -151.546 Base-Backbone interact. energy: 0.063 local terms energy: -186.090346 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -487.061685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.061685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.061685 (E_RNA) where: Base-Base interactions energy: -315.416 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.733 local terms energy: -170.913010 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -362.029235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.029235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.029235 (E_RNA) where: Base-Base interactions energy: -217.800 where: short stacking energy: -109.627 Base-Backbone interact. energy: -0.289 local terms energy: -143.939860 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -17.578 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: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -305.201366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.201366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.201366 (E_RNA) where: Base-Base interactions energy: -179.779 where: short stacking energy: -81.354 Base-Backbone interact. energy: -0.448 local terms energy: -124.974065 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -279.054511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.054511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.054511 (E_RNA) where: Base-Base interactions energy: -162.978 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.656 local terms energy: -115.420524 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -8.061 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: 4 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -171.700135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.700135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.700135 (E_RNA) where: Base-Base interactions energy: -53.531 where: short stacking energy: -43.488 Base-Backbone interact. energy: -2.758 local terms energy: -115.411818 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: 9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -179.127279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.127279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.127279 (E_RNA) where: Base-Base interactions energy: -63.968 where: short stacking energy: -42.690 Base-Backbone interact. energy: -1.636 local terms energy: -113.523427 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -580.915241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.915241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915241 (E_RNA) where: Base-Base interactions energy: -398.703 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.596 local terms energy: -181.616747 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -34.007 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -542.465837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.465837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.465837 (E_RNA) where: Base-Base interactions energy: -344.648 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.186 local terms energy: -197.632707 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -472.290088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.290088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.290088 (E_RNA) where: Base-Base interactions energy: -296.856 where: short stacking energy: -144.279 Base-Backbone interact. energy: -3.684 local terms energy: -171.749558 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -335.991406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.991406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.991406 (E_RNA) where: Base-Base interactions energy: -184.769 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.503 local terms energy: -150.720226 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -359.384542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.384542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.384542 (E_RNA) where: Base-Base interactions energy: -207.813 where: short stacking energy: -103.432 Base-Backbone interact. energy: -0.696 local terms energy: -150.875545 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -293.100083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.100083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.100083 (E_RNA) where: Base-Base interactions energy: -165.527 where: short stacking energy: -88.355 Base-Backbone interact. energy: -1.932 local terms energy: -125.641183 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -180.262402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.262402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.262402 (E_RNA) where: Base-Base interactions energy: -56.917 where: short stacking energy: -51.779 Base-Backbone interact. energy: -0.767 local terms energy: -122.578809 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: 4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -182.612156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.612156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.612156 (E_RNA) where: Base-Base interactions energy: -58.273 where: short stacking energy: -53.669 Base-Backbone interact. energy: 0.105 local terms energy: -124.444704 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: 4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -578.553511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553511 (E_RNA) where: Base-Base interactions energy: -397.711 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.769 local terms energy: -180.073611 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -531.536232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.536232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.536232 (E_RNA) where: Base-Base interactions energy: -336.570 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.456 local terms energy: -194.509575 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -464.578544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.578544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.578544 (E_RNA) where: Base-Base interactions energy: -290.536 where: short stacking energy: -132.579 Base-Backbone interact. energy: 0.034 local terms energy: -174.077015 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -369.501052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.501052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.501052 (E_RNA) where: Base-Base interactions energy: -213.416 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.855 local terms energy: -155.230457 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -388.182518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.182518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.182518 (E_RNA) where: Base-Base interactions energy: -231.278 where: short stacking energy: -126.071 Base-Backbone interact. energy: -0.698 local terms energy: -156.206517 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -18.268 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -329.693961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.693961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.693961 (E_RNA) where: Base-Base interactions energy: -198.903 where: short stacking energy: -95.939 Base-Backbone interact. energy: 1.291 local terms energy: -132.081721 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -189.441268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.441268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.441268 (E_RNA) where: Base-Base interactions energy: -78.822 where: short stacking energy: -52.079 Base-Backbone interact. energy: -2.344 local terms energy: -108.275312 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: 6.002 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: 208 Temperature: 1.350000 Total energy: -173.565951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.565951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.565951 (E_RNA) where: Base-Base interactions energy: -47.490 where: short stacking energy: -46.784 Base-Backbone interact. energy: -2.626 local terms energy: -123.450050 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -576.739521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.739521 (E_RNA) where: Base-Base interactions energy: -387.423 where: short stacking energy: -147.211 Base-Backbone interact. energy: -2.202 local terms energy: -187.115105 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -34.690 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: 5 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -520.969323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.969323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.969323 (E_RNA) where: Base-Base interactions energy: -335.905 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.054 local terms energy: -185.010133 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -471.490492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.490492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.490492 (E_RNA) where: Base-Base interactions energy: -311.773 where: short stacking energy: -140.504 Base-Backbone interact. energy: -2.056 local terms energy: -157.661180 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -395.028495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.028495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.028495 (E_RNA) where: Base-Base interactions energy: -235.547 where: short stacking energy: -122.472 Base-Backbone interact. energy: 0.073 local terms energy: -159.554467 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -366.954432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.954432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.954432 (E_RNA) where: Base-Base interactions energy: -224.821 where: short stacking energy: -97.780 Base-Backbone interact. energy: 0.018 local terms energy: -142.151101 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -319.672237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.672237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.672237 (E_RNA) where: Base-Base interactions energy: -185.907 where: short stacking energy: -79.399 Base-Backbone interact. energy: 1.741 local terms energy: -135.505705 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -201.746668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.746668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.746668 (E_RNA) where: Base-Base interactions energy: -96.524 where: short stacking energy: -61.035 Base-Backbone interact. energy: 0.936 local terms energy: -106.159221 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -191.571719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.571719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.571719 (E_RNA) where: Base-Base interactions energy: -77.322 where: short stacking energy: -62.925 Base-Backbone interact. energy: -0.725 local terms energy: -113.524382 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -591.839710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.839710 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -165.227 Base-Backbone interact. energy: 0.806 local terms energy: -179.967395 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -525.725393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.725393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.725393 (E_RNA) where: Base-Base interactions energy: -351.913 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.417 local terms energy: -173.394788 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -39.079 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: 1 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -464.788818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.788818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.788818 (E_RNA) where: Base-Base interactions energy: -299.882 where: short stacking energy: -137.627 Base-Backbone interact. energy: 0.298 local terms energy: -165.204613 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -406.435905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.435905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.435905 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -134.025 Base-Backbone interact. energy: 1.207 local terms energy: -146.735347 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -26.816 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: 2 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -341.091850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.091850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.091850 (E_RNA) where: Base-Base interactions energy: -208.218 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.532 local terms energy: -132.341267 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -299.020338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.020338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.020338 (E_RNA) where: Base-Base interactions energy: -183.423 where: short stacking energy: -89.089 Base-Backbone interact. energy: -1.292 local terms energy: -114.304888 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -213.677852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.677852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.677852 (E_RNA) where: Base-Base interactions energy: -97.308 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.884 local terms energy: -115.485356 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.811 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -173.473917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.473917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.473917 (E_RNA) where: Base-Base interactions energy: -71.116 where: short stacking energy: -48.803 Base-Backbone interact. energy: -1.864 local terms energy: -100.494013 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: 9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -582.083764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.083764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.083764 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -162.913 Base-Backbone interact. energy: -1.136 local terms energy: -187.094136 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -531.684625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.684625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684625 (E_RNA) where: Base-Base interactions energy: -342.460 where: short stacking energy: -153.493 Base-Backbone interact. energy: 0.143 local terms energy: -189.366953 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -38.015 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -490.483069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.483069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.483069 (E_RNA) where: Base-Base interactions energy: -314.523 where: short stacking energy: -147.324 Base-Backbone interact. energy: -1.585 local terms energy: -174.375024 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -411.474260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.474260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.474260 (E_RNA) where: Base-Base interactions energy: -246.376 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.997 local terms energy: -164.101601 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -361.256223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.256223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.256223 (E_RNA) where: Base-Base interactions energy: -214.212 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.341 local terms energy: -146.702901 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -23.635 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: 211 Temperature: 1.221429 Total energy: -315.798799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.798799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.798799 (E_RNA) where: Base-Base interactions energy: -182.711 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.975 local terms energy: -132.113190 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -16.580 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: 7 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -180.896836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.896836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.896836 (E_RNA) where: Base-Base interactions energy: -61.852 where: short stacking energy: -57.121 Base-Backbone interact. energy: 0.378 local terms energy: -119.422741 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: 0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -175.110706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.110706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.110706 (E_RNA) where: Base-Base interactions energy: -62.697 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.355 local terms energy: -112.058931 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -3.569 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -603.491739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.491739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491739 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -164.420 Base-Backbone interact. energy: -1.336 local terms energy: -202.168183 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -530.878573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.878573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.878573 (E_RNA) where: Base-Base interactions energy: -355.939 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.857 local terms energy: -174.083038 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -37.562 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: 212 Temperature: 1.028571 Total energy: -476.430951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.430951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.430951 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -152.755 Base-Backbone interact. energy: -2.545 local terms energy: -162.928266 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -30.920 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: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -401.398237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.398237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.398237 (E_RNA) where: Base-Base interactions energy: -222.179 where: short stacking energy: -119.015 Base-Backbone interact. energy: -0.533 local terms energy: -178.685565 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -29.263 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: 6 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -316.843929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.843929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.843929 (E_RNA) where: Base-Base interactions energy: -186.461 where: short stacking energy: -96.162 Base-Backbone interact. energy: -1.218 local terms energy: -129.164572 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -6.740 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: 2 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -335.564222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.564222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.564222 (E_RNA) where: Base-Base interactions energy: -194.552 where: short stacking energy: -110.445 Base-Backbone interact. energy: 3.114 local terms energy: -144.126512 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -193.651881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.651881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.651881 (E_RNA) where: Base-Base interactions energy: -80.860 where: short stacking energy: -53.082 Base-Backbone interact. energy: 0.161 local terms energy: -112.953062 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -2.958 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -167.883133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.883133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.883133 (E_RNA) where: Base-Base interactions energy: -70.535 where: short stacking energy: -65.221 Base-Backbone interact. energy: 0.495 local terms energy: -97.842547 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -1.214 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -596.143855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.143855 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -163.064 Base-Backbone interact. energy: -1.580 local terms energy: -186.550844 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -531.323147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.323147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.323147 (E_RNA) where: Base-Base interactions energy: -347.312 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.140 local terms energy: -183.870714 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -466.083343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.083343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.083343 (E_RNA) where: Base-Base interactions energy: -313.273 where: short stacking energy: -142.176 Base-Backbone interact. energy: -0.545 local terms energy: -152.264676 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -418.501702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.501702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.501702 (E_RNA) where: Base-Base interactions energy: -263.680 where: short stacking energy: -131.104 Base-Backbone interact. energy: -0.675 local terms energy: -154.145984 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -334.837893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.837893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.837893 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -95.380 Base-Backbone interact. energy: 0.125 local terms energy: -136.948502 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -5.303 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: 2 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -328.133607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.133607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.133607 (E_RNA) where: Base-Base interactions energy: -182.789 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.496 local terms energy: -144.848349 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -203.251467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.251467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.251467 (E_RNA) where: Base-Base interactions energy: -100.779 where: short stacking energy: -71.354 Base-Backbone interact. energy: 5.826 local terms energy: -108.297904 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: 2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -187.550058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.550058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.550058 (E_RNA) where: Base-Base interactions energy: -62.815 where: short stacking energy: -33.651 Base-Backbone interact. energy: -0.304 local terms energy: -124.430641 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: 7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -602.612776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.612776 (E_RNA) where: Base-Base interactions energy: -402.846 where: short stacking energy: -167.752 Base-Backbone interact. energy: -2.038 local terms energy: -197.728191 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -539.628874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.628874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628874 (E_RNA) where: Base-Base interactions energy: -348.942 where: short stacking energy: -168.966 Base-Backbone interact. energy: 0.475 local terms energy: -191.161926 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -406.684905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.684905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.684905 (E_RNA) where: Base-Base interactions energy: -240.646 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.699 local terms energy: -165.339938 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -28.952 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -465.264761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.264761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.264761 (E_RNA) where: Base-Base interactions energy: -301.221 where: short stacking energy: -139.459 Base-Backbone interact. energy: -1.411 local terms energy: -162.632783 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -354.584975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.584975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.584975 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.515 local terms energy: -158.878257 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -19.358 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: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -335.773768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.773768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.773768 (E_RNA) where: Base-Base interactions energy: -188.299 where: short stacking energy: -88.970 Base-Backbone interact. energy: -1.153 local terms energy: -146.322238 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -29.571 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: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -183.380770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.380770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.380770 (E_RNA) where: Base-Base interactions energy: -91.312 where: short stacking energy: -53.799 Base-Backbone interact. energy: 0.760 local terms energy: -92.829404 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: 12.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -155.648018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.648018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.648018 (E_RNA) where: Base-Base interactions energy: -50.326 where: short stacking energy: -38.684 Base-Backbone interact. energy: -0.692 local terms energy: -104.629810 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: 6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -574.063589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.063589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063589 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.687 local terms energy: -181.563479 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -37.631 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: 5 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -528.623982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.623982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.623982 (E_RNA) where: Base-Base interactions energy: -335.697 where: short stacking energy: -144.945 Base-Backbone interact. energy: -1.471 local terms energy: -191.455607 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -395.312989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.312989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.312989 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -127.866 Base-Backbone interact. energy: -0.048 local terms energy: -164.046329 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -23.600 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: 215 Temperature: 1.092857 Total energy: -473.641261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.641261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.641261 (E_RNA) where: Base-Base interactions energy: -321.029 where: short stacking energy: -132.363 Base-Backbone interact. energy: 0.805 local terms energy: -153.417018 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -27.386 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: 2 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -347.385393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.385393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.385393 (E_RNA) where: Base-Base interactions energy: -195.074 where: short stacking energy: -113.247 Base-Backbone interact. energy: -0.278 local terms energy: -152.034047 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -25.769 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -336.050354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.050354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.050354 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -96.295 Base-Backbone interact. energy: -2.212 local terms energy: -135.897702 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -24.066 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: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -214.014871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.014871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.014871 (E_RNA) where: Base-Base interactions energy: -85.350 where: short stacking energy: -57.001 Base-Backbone interact. energy: -1.201 local terms energy: -127.463781 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -149.030818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.030818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.030818 (E_RNA) where: Base-Base interactions energy: -39.316 where: short stacking energy: -31.029 Base-Backbone interact. energy: 1.834 local terms energy: -111.548926 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: 10.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -583.243584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.243584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243584 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -154.247 Base-Backbone interact. energy: -1.125 local terms energy: -187.751777 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -543.970506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.970506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970506 (E_RNA) where: Base-Base interactions energy: -361.346 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.407 local terms energy: -182.217867 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -491.659414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.659414 (E_RNA) where: Base-Base interactions energy: -317.151 where: short stacking energy: -135.207 Base-Backbone interact. energy: -1.129 local terms energy: -173.379513 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -405.157181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.157181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.157181 (E_RNA) where: Base-Base interactions energy: -247.507 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.400 local terms energy: -157.250825 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -350.887564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.887564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.887564 (E_RNA) where: Base-Base interactions energy: -217.957 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.045 local terms energy: -132.884983 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -297.537931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.537931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.537931 (E_RNA) where: Base-Base interactions energy: -167.022 where: short stacking energy: -88.874 Base-Backbone interact. energy: -2.348 local terms energy: -128.167826 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -13.163 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: 4 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -215.022504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.022504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.022504 (E_RNA) where: Base-Base interactions energy: -116.637 where: short stacking energy: -68.551 Base-Backbone interact. energy: 0.294 local terms energy: -98.679581 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -153.953664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.953664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.953664 (E_RNA) where: Base-Base interactions energy: -53.300 where: short stacking energy: -36.070 Base-Backbone interact. energy: -1.128 local terms energy: -99.525679 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -23.291 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: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -561.561269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561269 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -161.123 Base-Backbone interact. energy: 2.089 local terms energy: -176.351050 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -549.309324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.309324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.309324 (E_RNA) where: Base-Base interactions energy: -367.432 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.873 local terms energy: -181.005018 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -38.683 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -490.782837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.782837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.782837 (E_RNA) where: Base-Base interactions energy: -340.222 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.363 local terms energy: -150.198324 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -413.039564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.039564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.039564 (E_RNA) where: Base-Base interactions energy: -261.769 where: short stacking energy: -139.769 Base-Backbone interact. energy: -0.976 local terms energy: -150.294042 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -359.016714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.016714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.016714 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -116.398 Base-Backbone interact. energy: -2.066 local terms energy: -136.664072 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -16.628 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: 2 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -312.471321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.471321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.471321 (E_RNA) where: Base-Base interactions energy: -168.140 where: short stacking energy: -98.062 Base-Backbone interact. energy: -0.642 local terms energy: -143.689790 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -227.872312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.872312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.872312 (E_RNA) where: Base-Base interactions energy: -115.946 where: short stacking energy: -69.378 Base-Backbone interact. energy: -1.927 local terms energy: -109.999039 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -181.193757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.193757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.193757 (E_RNA) where: Base-Base interactions energy: -67.826 where: short stacking energy: -66.852 Base-Backbone interact. energy: 0.439 local terms energy: -113.807181 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -568.702898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.702898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.702898 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -150.461 Base-Backbone interact. energy: -2.043 local terms energy: -178.382177 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -543.013727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013727 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -163.034 Base-Backbone interact. energy: -1.518 local terms energy: -181.397859 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -491.567534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.567534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.567534 (E_RNA) where: Base-Base interactions energy: -328.579 where: short stacking energy: -129.094 Base-Backbone interact. energy: -1.044 local terms energy: -161.944335 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -28.533 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -401.367482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.367482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.367482 (E_RNA) where: Base-Base interactions energy: -239.173 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.615 local terms energy: -161.579693 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -351.824607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.824607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.824607 (E_RNA) where: Base-Base interactions energy: -204.925 where: short stacking energy: -106.580 Base-Backbone interact. energy: -2.434 local terms energy: -144.466098 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -13.541 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: 2 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -339.172837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.172837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.172837 (E_RNA) where: Base-Base interactions energy: -202.221 where: short stacking energy: -113.876 Base-Backbone interact. energy: -1.324 local terms energy: -135.628487 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -216.224631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.224631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.224631 (E_RNA) where: Base-Base interactions energy: -89.244 where: short stacking energy: -79.414 Base-Backbone interact. energy: -0.309 local terms energy: -126.671369 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -248.644755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.644755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.644755 (E_RNA) where: Base-Base interactions energy: -121.918 where: short stacking energy: -69.770 Base-Backbone interact. energy: -1.230 local terms energy: -125.497016 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -581.006079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.006079 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -162.631 Base-Backbone interact. energy: -1.778 local terms energy: -189.169096 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -554.968391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968391 (E_RNA) where: Base-Base interactions energy: -366.888 where: short stacking energy: -159.494 Base-Backbone interact. energy: -1.785 local terms energy: -186.295773 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -39.425 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: 1 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -493.082060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.082060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.082060 (E_RNA) where: Base-Base interactions energy: -327.941 where: short stacking energy: -137.405 Base-Backbone interact. energy: -0.820 local terms energy: -164.320683 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -358.382062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.382062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.382062 (E_RNA) where: Base-Base interactions energy: -202.252 where: short stacking energy: -94.436 Base-Backbone interact. energy: -0.724 local terms energy: -155.406514 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -18.296 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: 8 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -356.494918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.494918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.494918 (E_RNA) where: Base-Base interactions energy: -222.117 where: short stacking energy: -110.924 Base-Backbone interact. energy: -1.038 local terms energy: -133.340193 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -354.274755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.274755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.274755 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -104.521 Base-Backbone interact. energy: -1.729 local terms energy: -138.286848 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -197.681296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.681296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.681296 (E_RNA) where: Base-Base interactions energy: -80.840 where: short stacking energy: -63.822 Base-Backbone interact. energy: -0.413 local terms energy: -116.428224 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: 2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -211.635509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.635509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.635509 (E_RNA) where: Base-Base interactions energy: -100.977 where: short stacking energy: -54.366 Base-Backbone interact. energy: -0.933 local terms energy: -109.725793 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -566.574508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.574508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574508 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -180.074 Base-Backbone interact. energy: -0.134 local terms energy: -182.289001 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -42.690 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: 220 Temperature: 0.964286 Total energy: -569.939424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.939424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.939424 (E_RNA) where: Base-Base interactions energy: -374.884 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.923 local terms energy: -194.132882 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -482.177078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.177078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.177078 (E_RNA) where: Base-Base interactions energy: -312.105 where: short stacking energy: -130.451 Base-Backbone interact. energy: -3.025 local terms energy: -167.047072 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -370.286195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.286195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.286195 (E_RNA) where: Base-Base interactions energy: -230.981 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.433 local terms energy: -138.872543 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -19.340 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: 8 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -388.621050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.621050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.621050 (E_RNA) where: Base-Base interactions energy: -235.407 where: short stacking energy: -122.144 Base-Backbone interact. energy: -1.344 local terms energy: -151.869693 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -25.236 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: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -360.257160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.257160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.257160 (E_RNA) where: Base-Base interactions energy: -234.438 where: short stacking energy: -97.693 Base-Backbone interact. energy: 1.897 local terms energy: -127.715809 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -14.400 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -232.704150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.704150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.704150 (E_RNA) where: Base-Base interactions energy: -117.484 where: short stacking energy: -68.282 Base-Backbone interact. energy: 0.634 local terms energy: -115.854909 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -171.043594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.043594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.043594 (E_RNA) where: Base-Base interactions energy: -51.295 where: short stacking energy: -44.384 Base-Backbone interact. energy: 0.990 local terms energy: -120.738385 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: 6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -572.800185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.800185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.800185 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -176.643 Base-Backbone interact. energy: -1.886 local terms energy: -186.893951 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -547.707437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.707437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.707437 (E_RNA) where: Base-Base interactions energy: -371.112 where: short stacking energy: -146.785 Base-Backbone interact. energy: -2.605 local terms energy: -173.990685 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -494.629020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.629020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.629020 (E_RNA) where: Base-Base interactions energy: -350.079 where: short stacking energy: -128.585 Base-Backbone interact. energy: -1.522 local terms energy: -143.027780 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -366.820939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.820939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.820939 (E_RNA) where: Base-Base interactions energy: -210.041 where: short stacking energy: -102.871 Base-Backbone interact. energy: -0.407 local terms energy: -156.372809 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -20.372 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: 8 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -376.867163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.867163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.867163 (E_RNA) where: Base-Base interactions energy: -241.395 where: short stacking energy: -112.228 Base-Backbone interact. energy: 1.767 local terms energy: -137.238992 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -351.677163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.677163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.677163 (E_RNA) where: Base-Base interactions energy: -214.576 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.874 local terms energy: -136.226843 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -221.998648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.998648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.998648 (E_RNA) where: Base-Base interactions energy: -107.988 where: short stacking energy: -54.659 Base-Backbone interact. energy: 2.985 local terms energy: -116.995099 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -169.414685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.414685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.414685 (E_RNA) where: Base-Base interactions energy: -61.954 where: short stacking energy: -46.680 Base-Backbone interact. energy: 4.190 local terms energy: -111.650960 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: 4.237 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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -572.590832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590832 (E_RNA) where: Base-Base interactions energy: -381.983 where: short stacking energy: -184.213 Base-Backbone interact. energy: -1.691 local terms energy: -188.917598 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -41.042 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: 222 Temperature: 0.964286 Total energy: -533.706540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706540 (E_RNA) where: Base-Base interactions energy: -343.688 where: short stacking energy: -137.249 Base-Backbone interact. energy: -1.355 local terms energy: -188.663793 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -523.033844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.033844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.033844 (E_RNA) where: Base-Base interactions energy: -355.036 where: short stacking energy: -137.986 Base-Backbone interact. energy: -1.758 local terms energy: -166.239929 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -32.557 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -383.492277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.492277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.492277 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.993 local terms energy: -147.246423 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -23.877 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: 8 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -391.349846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.349846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.349846 (E_RNA) where: Base-Base interactions energy: -242.609 where: short stacking energy: -115.225 Base-Backbone interact. energy: 0.676 local terms energy: -149.416772 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -358.223014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.223014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.223014 (E_RNA) where: Base-Base interactions energy: -216.995 where: short stacking energy: -105.352 Base-Backbone interact. energy: 0.178 local terms energy: -141.405753 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -231.987532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.987532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.987532 (E_RNA) where: Base-Base interactions energy: -107.182 where: short stacking energy: -71.719 Base-Backbone interact. energy: 1.268 local terms energy: -126.073981 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -9.921 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -180.200123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.200123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.200123 (E_RNA) where: Base-Base interactions energy: -82.423 where: short stacking energy: -53.269 Base-Backbone interact. energy: -0.448 local terms energy: -97.329600 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: 6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -586.918824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.918824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.918824 (E_RNA) where: Base-Base interactions energy: -391.218 where: short stacking energy: -182.019 Base-Backbone interact. energy: -0.201 local terms energy: -195.499858 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -43.885 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: 3 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -537.364079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.364079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.364079 (E_RNA) where: Base-Base interactions energy: -348.550 where: short stacking energy: -141.146 Base-Backbone interact. energy: 1.061 local terms energy: -189.874580 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -31.875 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: 1 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -513.915009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.915009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915009 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.782 local terms energy: -161.569355 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -413.438866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.438866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.438866 (E_RNA) where: Base-Base interactions energy: -259.684 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.707 local terms energy: -153.048293 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -27.169 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: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -340.240234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.240234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.240234 (E_RNA) where: Base-Base interactions energy: -194.979 where: short stacking energy: -99.056 Base-Backbone interact. energy: -0.587 local terms energy: -144.674758 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -364.253312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.253312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.253312 (E_RNA) where: Base-Base interactions energy: -211.698 where: short stacking energy: -97.653 Base-Backbone interact. energy: -0.071 local terms energy: -152.484374 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -221.707462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.707462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.707462 (E_RNA) where: Base-Base interactions energy: -111.052 where: short stacking energy: -61.102 Base-Backbone interact. energy: 0.404 local terms energy: -111.058791 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -3.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -184.741534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.741534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.741534 (E_RNA) where: Base-Base interactions energy: -69.657 where: short stacking energy: -66.567 Base-Backbone interact. energy: 0.005 local terms energy: -115.089107 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -564.900339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.900339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900339 (E_RNA) where: Base-Base interactions energy: -356.287 where: short stacking energy: -168.647 Base-Backbone interact. energy: 1.950 local terms energy: -210.563198 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -533.157000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.157000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.157000 (E_RNA) where: Base-Base interactions energy: -353.739 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.120 local terms energy: -179.298083 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -521.716919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.716919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.716919 (E_RNA) where: Base-Base interactions energy: -363.847 where: short stacking energy: -142.445 Base-Backbone interact. energy: -0.719 local terms energy: -157.150835 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -417.289001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.289001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.289001 (E_RNA) where: Base-Base interactions energy: -249.715 where: short stacking energy: -124.214 Base-Backbone interact. energy: -1.110 local terms energy: -166.464180 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -401.779825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.779825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.779825 (E_RNA) where: Base-Base interactions energy: -232.726 where: short stacking energy: -125.457 Base-Backbone interact. energy: -1.460 local terms energy: -167.593653 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -355.069143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.069143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.069143 (E_RNA) where: Base-Base interactions energy: -217.255 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.969 local terms energy: -136.844725 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -18.510 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: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -223.050728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.050728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.050728 (E_RNA) where: Base-Base interactions energy: -119.773 where: short stacking energy: -57.846 Base-Backbone interact. energy: -1.145 local terms energy: -102.132137 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -178.197218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.197218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.197218 (E_RNA) where: Base-Base interactions energy: -50.392 where: short stacking energy: -42.625 Base-Backbone interact. energy: -0.475 local terms energy: -127.330573 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: 1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -554.185588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.185588 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -189.599 Base-Backbone interact. energy: -0.709 local terms energy: -187.327041 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -529.945453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.945453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.945453 (E_RNA) where: Base-Base interactions energy: -358.993 where: short stacking energy: -134.612 Base-Backbone interact. energy: -0.861 local terms energy: -170.091154 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -534.221677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.221677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.221677 (E_RNA) where: Base-Base interactions energy: -361.009 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.149 local terms energy: -173.063717 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -393.535293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.535293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.535293 (E_RNA) where: Base-Base interactions energy: -222.182 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.364 local terms energy: -170.988736 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -415.535561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.535561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.535561 (E_RNA) where: Base-Base interactions energy: -250.785 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.505 local terms energy: -164.245396 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -345.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.611959 (E_RNA) where: Base-Base interactions energy: -195.311 where: short stacking energy: -101.678 Base-Backbone interact. energy: 2.374 local terms energy: -152.675284 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -22.061 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: 4 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -234.507509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.507509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.507509 (E_RNA) where: Base-Base interactions energy: -110.262 where: short stacking energy: -55.757 Base-Backbone interact. energy: 1.980 local terms energy: -126.225081 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -153.155552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.155552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.155552 (E_RNA) where: Base-Base interactions energy: -41.090 where: short stacking energy: -28.816 Base-Backbone interact. energy: 1.695 local terms energy: -113.761252 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: 7.030 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -571.598165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598165 (E_RNA) where: Base-Base interactions energy: -387.635 where: short stacking energy: -189.135 Base-Backbone interact. energy: 0.223 local terms energy: -184.186140 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -41.356 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: 3 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -532.903463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.903463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.903463 (E_RNA) where: Base-Base interactions energy: -352.336 where: short stacking energy: -146.048 Base-Backbone interact. energy: -0.151 local terms energy: -180.416215 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -535.203748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.203748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.203748 (E_RNA) where: Base-Base interactions energy: -363.405 where: short stacking energy: -144.859 Base-Backbone interact. energy: -1.529 local terms energy: -170.269395 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -407.140342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.140342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.140342 (E_RNA) where: Base-Base interactions energy: -249.501 where: short stacking energy: -130.105 Base-Backbone interact. energy: 0.053 local terms energy: -157.692312 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -410.492696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.492696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.492696 (E_RNA) where: Base-Base interactions energy: -236.362 where: short stacking energy: -130.545 Base-Backbone interact. energy: 0.367 local terms energy: -174.497799 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -341.591346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.591346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.591346 (E_RNA) where: Base-Base interactions energy: -206.626 where: short stacking energy: -97.685 Base-Backbone interact. energy: 4.329 local terms energy: -139.293715 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -252.108350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.108350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.108350 (E_RNA) where: Base-Base interactions energy: -116.987 where: short stacking energy: -75.678 Base-Backbone interact. energy: 0.817 local terms energy: -135.938075 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -10.243 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: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -184.889885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.889885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.889885 (E_RNA) where: Base-Base interactions energy: -67.192 where: short stacking energy: -62.425 Base-Backbone interact. energy: -1.043 local terms energy: -116.655617 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -24.759 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -570.310825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.310825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.310825 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -181.796 Base-Backbone interact. energy: -0.588 local terms energy: -190.594242 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -44.815 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: 1 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -527.422312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.422312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.422312 (E_RNA) where: Base-Base interactions energy: -356.512 where: short stacking energy: -146.985 Base-Backbone interact. energy: -1.041 local terms energy: -169.869313 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -35.399 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: 227 Temperature: 1.028571 Total energy: -517.907445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.907445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.907445 (E_RNA) where: Base-Base interactions energy: -345.027 where: short stacking energy: -136.268 Base-Backbone interact. energy: -1.113 local terms energy: -171.766763 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -453.667241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.667241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.667241 (E_RNA) where: Base-Base interactions energy: -285.144 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.579 local terms energy: -167.943717 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -419.374832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.374832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.374832 (E_RNA) where: Base-Base interactions energy: -257.752 where: short stacking energy: -130.425 Base-Backbone interact. energy: 0.686 local terms energy: -162.308354 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -29.830 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: 8 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -343.458443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.458443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.458443 (E_RNA) where: Base-Base interactions energy: -202.319 where: short stacking energy: -96.479 Base-Backbone interact. energy: -2.070 local terms energy: -139.069210 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -227.003048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.003048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.003048 (E_RNA) where: Base-Base interactions energy: -101.313 where: short stacking energy: -61.442 Base-Backbone interact. energy: -0.281 local terms energy: -125.408855 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -178.344938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.344938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.344938 (E_RNA) where: Base-Base interactions energy: -63.460 where: short stacking energy: -56.491 Base-Backbone interact. energy: 2.891 local terms energy: -117.776336 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: 8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -572.460891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460891 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -182.414 Base-Backbone interact. energy: -1.261 local terms energy: -185.801845 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -514.352781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.352781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.352781 (E_RNA) where: Base-Base interactions energy: -340.501 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.407 local terms energy: -173.443919 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -27.249 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: 228 Temperature: 1.028571 Total energy: -552.664360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.664360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.664360 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -150.851 Base-Backbone interact. energy: 0.650 local terms energy: -177.338328 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -38.739 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: 2 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -435.859366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.859366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.859366 (E_RNA) where: Base-Base interactions energy: -262.650 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.328 local terms energy: -172.880537 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -35.371 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -421.050445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.050445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.050445 (E_RNA) where: Base-Base interactions energy: -254.355 where: short stacking energy: -125.252 Base-Backbone interact. energy: 0.166 local terms energy: -166.861347 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -32.733 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -327.726746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.726746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.726746 (E_RNA) where: Base-Base interactions energy: -194.745 where: short stacking energy: -84.893 Base-Backbone interact. energy: 0.040 local terms energy: -133.022093 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -10.920 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -232.509736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.509736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.509736 (E_RNA) where: Base-Base interactions energy: -109.409 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.530 local terms energy: -122.571413 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -6.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -174.769026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.769026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.769026 (E_RNA) where: Base-Base interactions energy: -64.349 where: short stacking energy: -54.057 Base-Backbone interact. energy: 2.355 local terms energy: -112.775670 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: 7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -569.913718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.913718 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -172.188 Base-Backbone interact. energy: -1.623 local terms energy: -185.953654 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -41.986 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: 229 Temperature: 0.964286 Total energy: -533.862208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.862208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.862208 (E_RNA) where: Base-Base interactions energy: -363.770 where: short stacking energy: -142.990 Base-Backbone interact. energy: -1.151 local terms energy: -168.941839 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -37.140 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: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -529.666203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.666203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.666203 (E_RNA) where: Base-Base interactions energy: -360.651 where: short stacking energy: -145.441 Base-Backbone interact. energy: -2.040 local terms energy: -166.974396 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -32.563 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: 6 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -457.697233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.697233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.697233 (E_RNA) where: Base-Base interactions energy: -303.808 where: short stacking energy: -140.107 Base-Backbone interact. energy: 2.276 local terms energy: -156.165142 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -24.636 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: 2 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -416.214224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.214224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.214224 (E_RNA) where: Base-Base interactions energy: -248.259 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.356 local terms energy: -167.600019 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -332.199574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.199574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.199574 (E_RNA) where: Base-Base interactions energy: -193.675 where: short stacking energy: -84.887 Base-Backbone interact. energy: -0.895 local terms energy: -137.629584 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -248.884201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.884201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.884201 (E_RNA) where: Base-Base interactions energy: -119.593 where: short stacking energy: -78.586 Base-Backbone interact. energy: 2.664 local terms energy: -131.955660 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -161.075269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.075269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.075269 (E_RNA) where: Base-Base interactions energy: -58.085 where: short stacking energy: -36.569 Base-Backbone interact. energy: -2.052 local terms energy: -100.938747 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.868 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -581.754938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754938 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -180.583 Base-Backbone interact. energy: -0.704 local terms energy: -200.279955 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -46.090 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -539.268713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.268713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268713 (E_RNA) where: Base-Base interactions energy: -360.405 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.050 local terms energy: -178.814305 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -497.520526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.520526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.520526 (E_RNA) where: Base-Base interactions energy: -329.563 where: short stacking energy: -137.072 Base-Backbone interact. energy: -1.094 local terms energy: -166.864108 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -37.928 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: 6 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -443.488340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.488340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.488340 (E_RNA) where: Base-Base interactions energy: -282.696 where: short stacking energy: -127.051 Base-Backbone interact. energy: 0.463 local terms energy: -161.255686 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -20.048 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -409.948008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.948008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.948008 (E_RNA) where: Base-Base interactions energy: -239.087 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.421 local terms energy: -170.439841 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -328.582359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.582359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.582359 (E_RNA) where: Base-Base interactions energy: -183.724 where: short stacking energy: -89.550 Base-Backbone interact. energy: 0.665 local terms energy: -145.523580 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -236.171479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.171479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.171479 (E_RNA) where: Base-Base interactions energy: -117.357 where: short stacking energy: -83.945 Base-Backbone interact. energy: 2.691 local terms energy: -121.505400 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -177.165466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.165466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.165466 (E_RNA) where: Base-Base interactions energy: -79.081 where: short stacking energy: -50.922 Base-Backbone interact. energy: 0.022 local terms energy: -98.106578 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: 10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -559.824170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.824170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.824170 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.056 local terms energy: -197.543211 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.289 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: 3 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -545.130078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.130078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130078 (E_RNA) where: Base-Base interactions energy: -364.450 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.708 local terms energy: -179.971881 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -499.784384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.784384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.784384 (E_RNA) where: Base-Base interactions energy: -339.352 where: short stacking energy: -148.825 Base-Backbone interact. energy: -1.095 local terms energy: -159.338207 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -436.434491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.434491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.434491 (E_RNA) where: Base-Base interactions energy: -269.627 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.279 local terms energy: -166.528146 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -427.046107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.046107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.046107 (E_RNA) where: Base-Base interactions energy: -288.397 where: short stacking energy: -132.187 Base-Backbone interact. energy: -0.483 local terms energy: -138.166736 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -365.638923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.638923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.638923 (E_RNA) where: Base-Base interactions energy: -211.635 where: short stacking energy: -104.058 Base-Backbone interact. energy: -1.498 local terms energy: -152.505400 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -246.681083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.681083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.681083 (E_RNA) where: Base-Base interactions energy: -133.288 where: short stacking energy: -78.635 Base-Backbone interact. energy: 0.776 local terms energy: -114.168654 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -189.275948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.275948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.275948 (E_RNA) where: Base-Base interactions energy: -85.365 where: short stacking energy: -61.611 Base-Backbone interact. energy: 0.405 local terms energy: -104.315762 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: 8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -573.353239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353239 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.945 local terms energy: -179.425065 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -567.067572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067572 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -170.394 Base-Backbone interact. energy: -1.516 local terms energy: -199.827025 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -496.110468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.110468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.110468 (E_RNA) where: Base-Base interactions energy: -314.799 where: short stacking energy: -130.917 Base-Backbone interact. energy: 0.553 local terms energy: -181.863562 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -424.941383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.941383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.941383 (E_RNA) where: Base-Base interactions energy: -257.512 where: short stacking energy: -128.181 Base-Backbone interact. energy: 0.613 local terms energy: -168.042003 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -31.914 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: 6 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -415.864218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.864218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.864218 (E_RNA) where: Base-Base interactions energy: -264.270 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.548 local terms energy: -151.045919 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -30.331 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: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -332.755828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.755828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.755828 (E_RNA) where: Base-Base interactions energy: -208.308 where: short stacking energy: -106.915 Base-Backbone interact. energy: -0.556 local terms energy: -123.892197 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.045 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -214.553396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.553396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.553396 (E_RNA) where: Base-Base interactions energy: -105.076 where: short stacking energy: -71.905 Base-Backbone interact. energy: 0.237 local terms energy: -109.714381 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: 6.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -218.321271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.321271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.321271 (E_RNA) where: Base-Base interactions energy: -107.920 where: short stacking energy: -60.631 Base-Backbone interact. energy: -1.421 local terms energy: -108.980334 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: 2.158 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: 233 Temperature: 0.900000 Total energy: -562.867880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867880 (E_RNA) where: Base-Base interactions energy: -373.855 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.796 local terms energy: -188.217340 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -35.407 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: 5 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -554.687291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.687291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.687291 (E_RNA) where: Base-Base interactions energy: -360.366 where: short stacking energy: -164.626 Base-Backbone interact. energy: -1.022 local terms energy: -193.298749 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -44.742 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: 233 Temperature: 1.028571 Total energy: -519.718440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.718440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.718440 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -145.324 Base-Backbone interact. energy: 1.184 local terms energy: -163.108970 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -38.094 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -433.446040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.446040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.446040 (E_RNA) where: Base-Base interactions energy: -275.047 where: short stacking energy: -147.254 Base-Backbone interact. energy: -2.642 local terms energy: -155.756185 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -451.344399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.344399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.344399 (E_RNA) where: Base-Base interactions energy: -284.432 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.923 local terms energy: -165.989663 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -29.284 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: 8 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -319.091668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.091668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.091668 (E_RNA) where: Base-Base interactions energy: -189.014 where: short stacking energy: -105.737 Base-Backbone interact. energy: -1.490 local terms energy: -128.587302 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -223.214815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.214815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.214815 (E_RNA) where: Base-Base interactions energy: -93.992 where: short stacking energy: -49.469 Base-Backbone interact. energy: -1.493 local terms energy: -127.729822 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -0.164 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -225.510044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.510044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.510044 (E_RNA) where: Base-Base interactions energy: -97.185 where: short stacking energy: -52.723 Base-Backbone interact. energy: -1.174 local terms energy: -127.150497 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -566.628509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.628509 (E_RNA) where: Base-Base interactions energy: -371.585 where: short stacking energy: -167.925 Base-Backbone interact. energy: -2.067 local terms energy: -192.976862 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -544.556221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.556221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.556221 (E_RNA) where: Base-Base interactions energy: -353.901 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.290 local terms energy: -190.365288 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -40.485 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: 2 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -441.153883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.153883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.153883 (E_RNA) where: Base-Base interactions energy: -276.143 where: short stacking energy: -144.676 Base-Backbone interact. energy: 1.319 local terms energy: -166.330536 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -490.956548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.956548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.956548 (E_RNA) where: Base-Base interactions energy: -330.999 where: short stacking energy: -120.919 Base-Backbone interact. energy: -2.100 local terms energy: -157.857137 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -454.066421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.066421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.066421 (E_RNA) where: Base-Base interactions energy: -304.685 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.424 local terms energy: -148.957509 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -337.047524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.047524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.047524 (E_RNA) where: Base-Base interactions energy: -188.634 where: short stacking energy: -102.324 Base-Backbone interact. energy: 1.926 local terms energy: -150.339930 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -247.145724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.145724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.145724 (E_RNA) where: Base-Base interactions energy: -130.554 where: short stacking energy: -76.209 Base-Backbone interact. energy: 0.128 local terms energy: -116.720056 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -195.152994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.152994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.152994 (E_RNA) where: Base-Base interactions energy: -88.594 where: short stacking energy: -76.932 Base-Backbone interact. energy: -0.806 local terms energy: -105.753138 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -555.166791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166791 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -161.621 Base-Backbone interact. energy: 0.070 local terms energy: -176.888628 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -531.207634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.207634 (E_RNA) where: Base-Base interactions energy: -351.560 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.330 local terms energy: -179.317563 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -439.051298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.051298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.051298 (E_RNA) where: Base-Base interactions energy: -279.500 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.953 local terms energy: -158.598391 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -512.115583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.115583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115583 (E_RNA) where: Base-Base interactions energy: -348.228 where: short stacking energy: -134.406 Base-Backbone interact. energy: 1.541 local terms energy: -165.428953 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -451.533704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.533704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.533704 (E_RNA) where: Base-Base interactions energy: -287.940 where: short stacking energy: -128.506 Base-Backbone interact. energy: 0.848 local terms energy: -164.441322 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -324.492966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.492966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.492966 (E_RNA) where: Base-Base interactions energy: -191.204 where: short stacking energy: -113.040 Base-Backbone interact. energy: -0.555 local terms energy: -132.733938 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -254.525760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.525760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.525760 (E_RNA) where: Base-Base interactions energy: -138.419 where: short stacking energy: -71.151 Base-Backbone interact. energy: -0.946 local terms energy: -115.160458 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -172.540949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.540949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.540949 (E_RNA) where: Base-Base interactions energy: -60.724 where: short stacking energy: -59.885 Base-Backbone interact. energy: -1.224 local terms energy: -110.592455 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: 3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -563.524748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.524748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524748 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.921 local terms energy: -177.210109 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -33.515 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: 5 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -544.436648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.436648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.436648 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.773 local terms energy: -180.641928 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -505.374234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.374234 (E_RNA) where: Base-Base interactions energy: -339.953 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.836 local terms energy: -164.585523 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -443.742244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.742244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.742244 (E_RNA) where: Base-Base interactions energy: -260.177 where: short stacking energy: -145.643 Base-Backbone interact. energy: 1.260 local terms energy: -184.825215 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -444.024635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.024635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.024635 (E_RNA) where: Base-Base interactions energy: -280.324 where: short stacking energy: -136.206 Base-Backbone interact. energy: -1.018 local terms energy: -162.682379 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -323.272889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.272889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.272889 (E_RNA) where: Base-Base interactions energy: -185.788 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.972 local terms energy: -136.512502 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -21.253 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -269.378431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.378431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.378431 (E_RNA) where: Base-Base interactions energy: -142.727 where: short stacking energy: -69.384 Base-Backbone interact. energy: -1.717 local terms energy: -124.934398 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -19.391 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -179.925425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.925425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.925425 (E_RNA) where: Base-Base interactions energy: -69.325 where: short stacking energy: -45.205 Base-Backbone interact. energy: 1.727 local terms energy: -112.327401 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: 4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -557.773018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.773018 (E_RNA) where: Base-Base interactions energy: -387.547 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.899 local terms energy: -169.327381 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -535.943536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.943536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.943536 (E_RNA) where: Base-Base interactions energy: -367.249 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.224 local terms energy: -168.470491 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -481.301494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.301494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.301494 (E_RNA) where: Base-Base interactions energy: -322.746 where: short stacking energy: -152.400 Base-Backbone interact. energy: -2.236 local terms energy: -156.319466 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -33.493 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: 6 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -439.596682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.596682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.596682 (E_RNA) where: Base-Base interactions energy: -295.356 where: short stacking energy: -137.397 Base-Backbone interact. energy: -1.484 local terms energy: -142.756508 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -412.282939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.282939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.282939 (E_RNA) where: Base-Base interactions energy: -247.067 where: short stacking energy: -133.029 Base-Backbone interact. energy: -1.429 local terms energy: -163.786226 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -326.191619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.191619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.191619 (E_RNA) where: Base-Base interactions energy: -197.486 where: short stacking energy: -99.820 Base-Backbone interact. energy: -0.422 local terms energy: -128.283242 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -276.828983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.828983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.828983 (E_RNA) where: Base-Base interactions energy: -148.696 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.624 local terms energy: -127.508071 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.105 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -164.542458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.542458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.542458 (E_RNA) where: Base-Base interactions energy: -59.015 where: short stacking energy: -35.978 Base-Backbone interact. energy: -0.421 local terms energy: -105.106832 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: 10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -581.605706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.605706 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.886 local terms energy: -189.480012 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -36.227 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: 5 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -514.040107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.040107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.040107 (E_RNA) where: Base-Base interactions energy: -334.530 where: short stacking energy: -150.554 Base-Backbone interact. energy: -1.068 local terms energy: -178.441962 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -479.316217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.316217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.316217 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -161.404 Base-Backbone interact. energy: -1.270 local terms energy: -162.380362 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -458.465893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.465893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.465893 (E_RNA) where: Base-Base interactions energy: -300.026 where: short stacking energy: -135.780 Base-Backbone interact. energy: 1.934 local terms energy: -160.373535 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -28.678 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: 2 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -410.175231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.175231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.175231 (E_RNA) where: Base-Base interactions energy: -254.039 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.141 local terms energy: -155.994978 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -317.130903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.130903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.130903 (E_RNA) where: Base-Base interactions energy: -174.452 where: short stacking energy: -99.545 Base-Backbone interact. energy: 0.913 local terms energy: -143.591741 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.535 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: 238 Temperature: 1.285714 Total energy: -205.788096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.788096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.788096 (E_RNA) where: Base-Base interactions energy: -92.267 where: short stacking energy: -55.415 Base-Backbone interact. energy: -2.177 local terms energy: -111.344282 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -234.747164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.747164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.747164 (E_RNA) where: Base-Base interactions energy: -112.462 where: short stacking energy: -77.995 Base-Backbone interact. energy: 0.652 local terms energy: -122.938027 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -559.773163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773163 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -162.583 Base-Backbone interact. energy: -1.783 local terms energy: -169.852611 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -520.316449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316449 (E_RNA) where: Base-Base interactions energy: -344.384 where: short stacking energy: -162.489 Base-Backbone interact. energy: -1.072 local terms energy: -174.860464 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -40.642 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: 6 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -480.876917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.876917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.876917 (E_RNA) where: Base-Base interactions energy: -307.542 where: short stacking energy: -149.250 Base-Backbone interact. energy: -1.101 local terms energy: -172.233941 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -31.406 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: 239 Temperature: 1.092857 Total energy: -479.582160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.582160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.582160 (E_RNA) where: Base-Base interactions energy: -309.511 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.720 local terms energy: -169.350914 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -407.824628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.824628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.824628 (E_RNA) where: Base-Base interactions energy: -258.687 where: short stacking energy: -118.832 Base-Backbone interact. energy: 2.960 local terms energy: -152.097787 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -326.259086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.259086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.259086 (E_RNA) where: Base-Base interactions energy: -191.568 where: short stacking energy: -92.776 Base-Backbone interact. energy: 0.323 local terms energy: -135.014162 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -202.838693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.838693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.838693 (E_RNA) where: Base-Base interactions energy: -75.517 where: short stacking energy: -69.806 Base-Backbone interact. energy: 1.234 local terms energy: -128.555770 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -250.001261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.001261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.001261 (E_RNA) where: Base-Base interactions energy: -120.776 where: short stacking energy: -86.015 Base-Backbone interact. energy: 0.380 local terms energy: -129.605287 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -517.065664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.065664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.065664 (E_RNA) where: Base-Base interactions energy: -344.445 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.832 local terms energy: -171.789251 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -37.053 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -550.481827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481827 (E_RNA) where: Base-Base interactions energy: -365.859 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.700 local terms energy: -183.922704 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -38.072 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: 6 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -501.375251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.375251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.375251 (E_RNA) where: Base-Base interactions energy: -324.382 where: short stacking energy: -172.401 Base-Backbone interact. energy: -1.386 local terms energy: -175.607633 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -488.010809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.010809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.010809 (E_RNA) where: Base-Base interactions energy: -344.339 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.530 local terms energy: -143.141106 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -421.659133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.659133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.659133 (E_RNA) where: Base-Base interactions energy: -256.268 where: short stacking energy: -116.446 Base-Backbone interact. energy: 0.581 local terms energy: -165.972733 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -38.656 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: 8 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -346.229297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229297 (E_RNA) where: Base-Base interactions energy: -191.343 where: short stacking energy: -91.185 Base-Backbone interact. energy: -0.803 local terms energy: -154.082873 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -28.114 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: 4 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -239.610570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.610570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.610570 (E_RNA) where: Base-Base interactions energy: -115.808 where: short stacking energy: -78.088 Base-Backbone interact. energy: -0.781 local terms energy: -123.022097 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -197.167312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.167312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.167312 (E_RNA) where: Base-Base interactions energy: -73.574 where: short stacking energy: -59.832 Base-Backbone interact. energy: 0.756 local terms energy: -124.349374 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -6.238 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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -540.980657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.980657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.980657 (E_RNA) where: Base-Base interactions energy: -340.278 where: short stacking energy: -177.890 Base-Backbone interact. energy: -0.806 local terms energy: -199.896240 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -543.803860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.803860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803860 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.695 local terms energy: -159.163991 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -470.293539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.293539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.293539 (E_RNA) where: Base-Base interactions energy: -307.489 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.198 local terms energy: -162.606166 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -491.614885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.614885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.614885 (E_RNA) where: Base-Base interactions energy: -345.825 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.566 local terms energy: -145.224277 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -417.657843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.657843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.657843 (E_RNA) where: Base-Base interactions energy: -261.280 where: short stacking energy: -132.259 Base-Backbone interact. energy: -0.639 local terms energy: -155.738644 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -346.136949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.136949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.136949 (E_RNA) where: Base-Base interactions energy: -208.048 where: short stacking energy: -96.820 Base-Backbone interact. energy: 1.092 local terms energy: -139.180705 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -16.862 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: 4 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -244.501523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.501523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.501523 (E_RNA) where: Base-Base interactions energy: -127.015 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.576 local terms energy: -116.910256 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.961 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -167.623939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.623939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.623939 (E_RNA) where: Base-Base interactions energy: -57.604 where: short stacking energy: -52.984 Base-Backbone interact. energy: 0.033 local terms energy: -110.053003 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: 5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -586.745687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745687 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -165.897 Base-Backbone interact. energy: -1.791 local terms energy: -180.457072 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -524.084882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.084882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084882 (E_RNA) where: Base-Base interactions energy: -332.542 where: short stacking energy: -159.861 Base-Backbone interact. energy: -1.189 local terms energy: -190.354470 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -517.185668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.185668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.185668 (E_RNA) where: Base-Base interactions energy: -337.258 where: short stacking energy: -141.294 Base-Backbone interact. energy: -1.665 local terms energy: -178.263079 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -456.372618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.372618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.372618 (E_RNA) where: Base-Base interactions energy: -300.527 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.470 local terms energy: -155.375895 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -23.923 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: 2 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -398.675546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.675546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.675546 (E_RNA) where: Base-Base interactions energy: -235.541 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.851 local terms energy: -162.283328 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -340.635192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.635192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.635192 (E_RNA) where: Base-Base interactions energy: -206.060 where: short stacking energy: -91.170 Base-Backbone interact. energy: 0.305 local terms energy: -134.879908 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -251.323904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.323904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.323904 (E_RNA) where: Base-Base interactions energy: -124.924 where: short stacking energy: -84.763 Base-Backbone interact. energy: 2.270 local terms energy: -128.669873 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -166.859723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.859723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.859723 (E_RNA) where: Base-Base interactions energy: -61.165 where: short stacking energy: -61.165 Base-Backbone interact. energy: -0.609 local terms energy: -105.085284 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -18.468 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -562.465796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.465796 (E_RNA) where: Base-Base interactions energy: -380.267 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.075 local terms energy: -182.123540 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -34.621 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: 5 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -523.059083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.059083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.059083 (E_RNA) where: Base-Base interactions energy: -345.252 where: short stacking energy: -170.443 Base-Backbone interact. energy: -1.337 local terms energy: -176.470380 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -506.316896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.316896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.316896 (E_RNA) where: Base-Base interactions energy: -334.508 where: short stacking energy: -142.370 Base-Backbone interact. energy: -1.625 local terms energy: -170.184064 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -461.815304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.815304 (E_RNA) where: Base-Base interactions energy: -277.866 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.045 local terms energy: -183.903687 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -439.602931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.602931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.602931 (E_RNA) where: Base-Base interactions energy: -281.133 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.950 local terms energy: -157.519692 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -335.172784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.172784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.172784 (E_RNA) where: Base-Base interactions energy: -215.053 where: short stacking energy: -93.199 Base-Backbone interact. energy: -1.732 local terms energy: -118.388399 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: 0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -248.316302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.316302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.316302 (E_RNA) where: Base-Base interactions energy: -136.500 where: short stacking energy: -91.642 Base-Backbone interact. energy: -0.336 local terms energy: -111.479761 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -11.909 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -189.289865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.289865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.289865 (E_RNA) where: Base-Base interactions energy: -65.717 where: short stacking energy: -65.717 Base-Backbone interact. energy: 1.923 local terms energy: -125.495633 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -14.920 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: 244 Temperature: 0.900000 Total energy: -572.251690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.251690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251690 (E_RNA) where: Base-Base interactions energy: -392.661 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.268 local terms energy: -179.322230 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -507.130395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.130395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.130395 (E_RNA) where: Base-Base interactions energy: -330.514 where: short stacking energy: -162.451 Base-Backbone interact. energy: 0.281 local terms energy: -176.896751 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -531.089756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.089756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.089756 (E_RNA) where: Base-Base interactions energy: -361.268 where: short stacking energy: -151.629 Base-Backbone interact. energy: -1.836 local terms energy: -167.985761 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -455.081118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.081118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.081118 (E_RNA) where: Base-Base interactions energy: -280.428 where: short stacking energy: -139.334 Base-Backbone interact. energy: -0.075 local terms energy: -174.578440 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -460.710815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.710815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.710815 (E_RNA) where: Base-Base interactions energy: -284.973 where: short stacking energy: -140.010 Base-Backbone interact. energy: -1.063 local terms energy: -174.674652 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -304.495414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.495414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.495414 (E_RNA) where: Base-Base interactions energy: -178.670 where: short stacking energy: -88.387 Base-Backbone interact. energy: -1.213 local terms energy: -124.611871 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -12.314 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: 7 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -221.081172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.081172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.081172 (E_RNA) where: Base-Base interactions energy: -94.536 where: short stacking energy: -68.039 Base-Backbone interact. energy: -1.660 local terms energy: -124.884906 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -222.061681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.061681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.061681 (E_RNA) where: Base-Base interactions energy: -92.793 where: short stacking energy: -54.347 Base-Backbone interact. energy: 1.000 local terms energy: -130.268294 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -14.850 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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -589.492511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.492511 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.761 local terms energy: -182.001154 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -549.441064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441064 (E_RNA) where: Base-Base interactions energy: -369.389 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.538 local terms energy: -179.513686 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -34.634 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -515.571520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.571520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.571520 (E_RNA) where: Base-Base interactions energy: -342.384 where: short stacking energy: -160.159 Base-Backbone interact. energy: -2.075 local terms energy: -171.112324 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -503.511374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.511374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.511374 (E_RNA) where: Base-Base interactions energy: -313.430 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.305 local terms energy: -189.776381 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -456.468402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.468402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.468402 (E_RNA) where: Base-Base interactions energy: -290.481 where: short stacking energy: -129.707 Base-Backbone interact. energy: -0.530 local terms energy: -165.457737 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -27.386 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -309.945892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.945892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.945892 (E_RNA) where: Base-Base interactions energy: -174.904 where: short stacking energy: -77.753 Base-Backbone interact. energy: -1.712 local terms energy: -133.330612 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -3.086 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: 245 Temperature: 1.285714 Total energy: -203.791292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.791292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.791292 (E_RNA) where: Base-Base interactions energy: -87.810 where: short stacking energy: -62.723 Base-Backbone interact. energy: 4.268 local terms energy: -120.248815 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -1.413 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: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -214.235704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.235704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.235704 (E_RNA) where: Base-Base interactions energy: -101.381 where: short stacking energy: -58.186 Base-Backbone interact. energy: 0.426 local terms energy: -113.280180 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.046 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -566.219822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.219822 (E_RNA) where: Base-Base interactions energy: -387.798 where: short stacking energy: -162.751 Base-Backbone interact. energy: -1.600 local terms energy: -176.821759 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -36.391 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: 3 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -563.839354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.839354 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -157.929 Base-Backbone interact. energy: -1.147 local terms energy: -176.885814 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -39.581 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: 5 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -509.945792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.945792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.945792 (E_RNA) where: Base-Base interactions energy: -313.648 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.949 local terms energy: -195.348693 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -449.916350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.916350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.916350 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.185 local terms energy: -168.645893 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -34.307 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: 6 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -456.451810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.451810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.451810 (E_RNA) where: Base-Base interactions energy: -313.251 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.171 local terms energy: -143.029384 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -306.406321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.406321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.406321 (E_RNA) where: Base-Base interactions energy: -176.862 where: short stacking energy: -88.338 Base-Backbone interact. energy: 1.598 local terms energy: -131.142347 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -248.748576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.748576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.748576 (E_RNA) where: Base-Base interactions energy: -136.007 where: short stacking energy: -69.760 Base-Backbone interact. energy: 3.499 local terms energy: -116.240641 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -193.845112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.845112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.845112 (E_RNA) where: Base-Base interactions energy: -79.791 where: short stacking energy: -52.339 Base-Backbone interact. energy: -0.619 local terms energy: -113.435381 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -10.164 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -577.466795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.466795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.466795 (E_RNA) where: Base-Base interactions energy: -391.136 where: short stacking energy: -170.082 Base-Backbone interact. energy: -2.043 local terms energy: -184.287342 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -582.891763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.891763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891763 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -155.270 Base-Backbone interact. energy: -1.350 local terms energy: -179.754143 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -39.919 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: 5 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -533.346843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.346843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.346843 (E_RNA) where: Base-Base interactions energy: -353.334 where: short stacking energy: -161.400 Base-Backbone interact. energy: -1.196 local terms energy: -178.816899 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -455.141731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.141731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.141731 (E_RNA) where: Base-Base interactions energy: -283.342 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.574 local terms energy: -171.225651 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -480.513438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.513438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.513438 (E_RNA) where: Base-Base interactions energy: -333.467 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.315 local terms energy: -146.732102 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -314.954754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.954754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.954754 (E_RNA) where: Base-Base interactions energy: -180.709 where: short stacking energy: -91.993 Base-Backbone interact. energy: -1.099 local terms energy: -133.146962 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -238.545169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.545169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.545169 (E_RNA) where: Base-Base interactions energy: -125.478 where: short stacking energy: -73.183 Base-Backbone interact. energy: -0.115 local terms energy: -112.952540 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -192.637228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.637228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.637228 (E_RNA) where: Base-Base interactions energy: -68.149 where: short stacking energy: -51.048 Base-Backbone interact. energy: -0.541 local terms energy: -123.946905 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: 0.974 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -567.272317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.272317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.272317 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -158.984 Base-Backbone interact. energy: -2.163 local terms energy: -180.296655 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -603.801286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.801286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.801286 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -170.487 Base-Backbone interact. energy: -2.086 local terms energy: -185.296357 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -487.767948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.767948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.767948 (E_RNA) where: Base-Base interactions energy: -343.624 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.210 local terms energy: -143.934381 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -34.596 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: 2 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -427.391059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.391059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.391059 (E_RNA) where: Base-Base interactions energy: -261.713 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.915 local terms energy: -164.762837 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -36.582 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: 248 Temperature: 1.157143 Total energy: -480.458825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.458825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.458825 (E_RNA) where: Base-Base interactions energy: -308.007 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.321 local terms energy: -172.130316 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -334.638414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.638414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.638414 (E_RNA) where: Base-Base interactions energy: -195.509 where: short stacking energy: -92.719 Base-Backbone interact. energy: 1.702 local terms energy: -140.830827 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -226.438912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.438912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.438912 (E_RNA) where: Base-Base interactions energy: -108.093 where: short stacking energy: -66.503 Base-Backbone interact. energy: 1.278 local terms energy: -119.624385 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -218.781487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.781487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.781487 (E_RNA) where: Base-Base interactions energy: -105.639 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.312 local terms energy: -112.830543 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -574.658279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.658279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658279 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.882 local terms energy: -181.924488 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -573.829559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829559 (E_RNA) where: Base-Base interactions energy: -397.746 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.351 local terms energy: -175.731941 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -517.489415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489415 (E_RNA) where: Base-Base interactions energy: -337.937 where: short stacking energy: -151.851 Base-Backbone interact. energy: -1.065 local terms energy: -178.487902 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -491.881278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.881278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881278 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.934 local terms energy: -165.041480 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -428.600144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.600144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.600144 (E_RNA) where: Base-Base interactions energy: -263.608 where: short stacking energy: -128.824 Base-Backbone interact. energy: -0.728 local terms energy: -164.263869 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -338.205582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.205582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.205582 (E_RNA) where: Base-Base interactions energy: -192.000 where: short stacking energy: -91.523 Base-Backbone interact. energy: -0.977 local terms energy: -145.229087 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -244.424550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.424550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.424550 (E_RNA) where: Base-Base interactions energy: -117.612 where: short stacking energy: -73.950 Base-Backbone interact. energy: -0.682 local terms energy: -126.131383 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -5.256 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: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -183.960680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.960680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.960680 (E_RNA) where: Base-Base interactions energy: -65.428 where: short stacking energy: -59.098 Base-Backbone interact. energy: -0.933 local terms energy: -117.599307 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -602.505131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505131 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.646 local terms energy: -174.938389 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -560.072534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072534 (E_RNA) where: Base-Base interactions energy: -381.600 where: short stacking energy: -152.533 Base-Backbone interact. energy: -1.430 local terms energy: -177.042626 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -37.268 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: 6 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -519.386137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.386137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.386137 (E_RNA) where: Base-Base interactions energy: -353.373 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.500 local terms energy: -165.513162 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -36.773 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: 5 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -498.481648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.481648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.481648 (E_RNA) where: Base-Base interactions energy: -332.486 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.753 local terms energy: -165.242419 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -380.115241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.115241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.115241 (E_RNA) where: Base-Base interactions energy: -219.011 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.199 local terms energy: -160.904906 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -341.096993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.096993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.096993 (E_RNA) where: Base-Base interactions energy: -195.069 where: short stacking energy: -90.451 Base-Backbone interact. energy: -1.979 local terms energy: -144.048897 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -11.514 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: 4 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -231.825026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.825026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.825026 (E_RNA) where: Base-Base interactions energy: -101.862 where: short stacking energy: -65.141 Base-Backbone interact. energy: -1.492 local terms energy: -128.471357 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -169.996652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.996652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.996652 (E_RNA) where: Base-Base interactions energy: -71.953 where: short stacking energy: -63.930 Base-Backbone interact. energy: 0.785 local terms energy: -98.828540 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: 2.434 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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.479889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.479889 (E_RNA) where: Base-Base interactions energy: -414.251 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.712 local terms energy: -190.516847 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -37.856 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: 1 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -545.596545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.596545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596545 (E_RNA) where: Base-Base interactions energy: -365.866 where: short stacking energy: -147.172 Base-Backbone interact. energy: -1.317 local terms energy: -178.413641 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -528.488911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.488911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.488911 (E_RNA) where: Base-Base interactions energy: -345.494 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.514 local terms energy: -182.480269 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -506.542885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.542885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.542885 (E_RNA) where: Base-Base interactions energy: -334.736 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.117 local terms energy: -171.689378 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -403.423996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.423996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.423996 (E_RNA) where: Base-Base interactions energy: -253.563 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.571 local terms energy: -149.290225 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -361.709181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.709181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.709181 (E_RNA) where: Base-Base interactions energy: -224.759 where: short stacking energy: -103.038 Base-Backbone interact. energy: -0.992 local terms energy: -135.958264 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -222.917949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.917949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.917949 (E_RNA) where: Base-Base interactions energy: -105.719 where: short stacking energy: -67.146 Base-Backbone interact. energy: -0.745 local terms energy: -116.454128 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -161.258491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.258491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.258491 (E_RNA) where: Base-Base interactions energy: -56.715 where: short stacking energy: -55.232 Base-Backbone interact. energy: -0.349 local terms energy: -104.194623 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -18.136 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: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -605.591247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.591247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.591247 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.805 local terms energy: -182.936438 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -549.303430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.303430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.303430 (E_RNA) where: Base-Base interactions energy: -358.089 where: short stacking energy: -146.022 Base-Backbone interact. energy: -1.504 local terms energy: -189.710584 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -38.385 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -536.602762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.602762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.602762 (E_RNA) where: Base-Base interactions energy: -356.388 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.138 local terms energy: -180.076234 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -499.024104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.024104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.024104 (E_RNA) where: Base-Base interactions energy: -327.504 where: short stacking energy: -143.834 Base-Backbone interact. energy: -1.132 local terms energy: -170.388220 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -401.592096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.592096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.592096 (E_RNA) where: Base-Base interactions energy: -244.048 where: short stacking energy: -122.978 Base-Backbone interact. energy: 0.404 local terms energy: -157.948086 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -338.090743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.090743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.090743 (E_RNA) where: Base-Base interactions energy: -206.760 where: short stacking energy: -101.315 Base-Backbone interact. energy: -1.899 local terms energy: -129.431691 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -17.218 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: 7 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -174.018045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.018045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.018045 (E_RNA) where: Base-Base interactions energy: -52.264 where: short stacking energy: -52.150 Base-Backbone interact. energy: 0.068 local terms energy: -121.822528 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -216.153380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.153380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.153380 (E_RNA) where: Base-Base interactions energy: -97.639 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.808 local terms energy: -117.706843 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -594.369036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.369036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.369036 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -165.402 Base-Backbone interact. energy: -1.517 local terms energy: -175.002426 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -535.802922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.802922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.802922 (E_RNA) where: Base-Base interactions energy: -355.244 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.109 local terms energy: -180.450626 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -533.705076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.705076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.705076 (E_RNA) where: Base-Base interactions energy: -348.867 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.533 local terms energy: -184.305464 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -39.921 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: 5 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -498.102985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.102985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.102985 (E_RNA) where: Base-Base interactions energy: -331.887 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.588 local terms energy: -165.627810 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -31.658 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -357.884541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.884541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.884541 (E_RNA) where: Base-Base interactions energy: -217.625 where: short stacking energy: -95.293 Base-Backbone interact. energy: 1.212 local terms energy: -141.470631 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -342.056721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.056721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.056721 (E_RNA) where: Base-Base interactions energy: -203.983 where: short stacking energy: -91.303 Base-Backbone interact. energy: -3.579 local terms energy: -134.495211 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -194.145456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.145456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.145456 (E_RNA) where: Base-Base interactions energy: -71.151 where: short stacking energy: -66.644 Base-Backbone interact. energy: -0.430 local terms energy: -122.563626 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -21.069 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -144.684167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.684167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.684167 (E_RNA) where: Base-Base interactions energy: -51.852 where: short stacking energy: -41.775 Base-Backbone interact. energy: -1.001 local terms energy: -91.830926 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: 7.232 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: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -591.993863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.993863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993863 (E_RNA) where: Base-Base interactions energy: -410.270 where: short stacking energy: -167.679 Base-Backbone interact. energy: -3.672 local terms energy: -178.051960 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -576.842490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842490 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.933 local terms energy: -182.029962 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -505.991976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.991976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.991976 (E_RNA) where: Base-Base interactions energy: -319.561 where: short stacking energy: -145.285 Base-Backbone interact. energy: -1.338 local terms energy: -185.092371 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -485.265235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.265235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.265235 (E_RNA) where: Base-Base interactions energy: -301.222 where: short stacking energy: -131.668 Base-Backbone interact. energy: 0.096 local terms energy: -184.138746 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -403.049829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.049829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.049829 (E_RNA) where: Base-Base interactions energy: -243.893 where: short stacking energy: -116.779 Base-Backbone interact. energy: 2.321 local terms energy: -161.477354 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -14.607 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: 2 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -360.003515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.003515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.003515 (E_RNA) where: Base-Base interactions energy: -207.561 where: short stacking energy: -95.527 Base-Backbone interact. energy: -0.721 local terms energy: -151.721956 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -178.122864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.122864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.122864 (E_RNA) where: Base-Base interactions energy: -77.838 where: short stacking energy: -62.112 Base-Backbone interact. energy: 7.609 local terms energy: -107.894053 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: 3.821 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -145.119851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.119851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.119851 (E_RNA) where: Base-Base interactions energy: -32.398 where: short stacking energy: -26.365 Base-Backbone interact. energy: -0.561 local terms energy: -112.160507 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: 8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -588.830739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.830739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830739 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -172.777 Base-Backbone interact. energy: -1.290 local terms energy: -166.305050 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -562.724716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.724716 (E_RNA) where: Base-Base interactions energy: -394.316 where: short stacking energy: -145.341 Base-Backbone interact. energy: -2.093 local terms energy: -166.315189 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -512.008567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.008567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.008567 (E_RNA) where: Base-Base interactions energy: -337.406 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.572 local terms energy: -174.030422 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -480.692516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.692516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.692516 (E_RNA) where: Base-Base interactions energy: -320.541 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.201 local terms energy: -159.950599 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -384.274919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.274919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.274919 (E_RNA) where: Base-Base interactions energy: -235.365 where: short stacking energy: -113.148 Base-Backbone interact. energy: -0.509 local terms energy: -148.401122 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -22.459 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: 255 Temperature: 1.221429 Total energy: -347.031129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.031129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.031129 (E_RNA) where: Base-Base interactions energy: -210.365 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.669 local terms energy: -135.996572 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -17.415 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: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -155.630785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.630785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.630785 (E_RNA) where: Base-Base interactions energy: -58.843 where: short stacking energy: -40.009 Base-Backbone interact. energy: -0.937 local terms energy: -95.850444 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: 7.950 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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -163.879109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.879109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.879109 (E_RNA) where: Base-Base interactions energy: -59.317 where: short stacking energy: -53.480 Base-Backbone interact. energy: 5.577 local terms energy: -110.139110 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -14.454 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: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -586.128291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.128291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128291 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.482 local terms energy: -167.215620 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -37.165 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: 1 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -569.375488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.375488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375488 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -147.778 Base-Backbone interact. energy: 1.701 local terms energy: -178.699937 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -515.207672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.207672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.207672 (E_RNA) where: Base-Base interactions energy: -341.982 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.049 local terms energy: -173.175939 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -39.038 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -501.164074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.164074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.164074 (E_RNA) where: Base-Base interactions energy: -333.594 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.346 local terms energy: -167.224347 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -349.930598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.930598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.930598 (E_RNA) where: Base-Base interactions energy: -202.859 where: short stacking energy: -88.066 Base-Backbone interact. energy: -1.872 local terms energy: -145.200429 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -354.351575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.351575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.351575 (E_RNA) where: Base-Base interactions energy: -222.387 where: short stacking energy: -103.233 Base-Backbone interact. energy: 0.342 local terms energy: -132.306426 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -24.431 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: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -173.830732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.830732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.830732 (E_RNA) where: Base-Base interactions energy: -49.104 where: short stacking energy: -39.620 Base-Backbone interact. energy: -1.323 local terms energy: -123.404037 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: 3.459 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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -167.556207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.556207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.556207 (E_RNA) where: Base-Base interactions energy: -48.003 where: short stacking energy: -45.937 Base-Backbone interact. energy: 1.242 local terms energy: -120.795342 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: 6.341 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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -576.491227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.491227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491227 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -157.258 Base-Backbone interact. energy: 0.262 local terms energy: -172.601384 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -36.129 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: 1 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -565.783049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.783049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783049 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -158.001 Base-Backbone interact. energy: -1.596 local terms energy: -178.860058 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -524.028987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.028987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.028987 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -163.519 Base-Backbone interact. energy: -1.015 local terms energy: -187.616824 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -497.189555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.189555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.189555 (E_RNA) where: Base-Base interactions energy: -332.998 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.555 local terms energy: -163.636657 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -343.909918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.909918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.909918 (E_RNA) where: Base-Base interactions energy: -192.846 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.834 local terms energy: -150.229964 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -26.020 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: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -328.210124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.210124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.210124 (E_RNA) where: Base-Base interactions energy: -197.344 where: short stacking energy: -80.913 Base-Backbone interact. energy: -0.524 local terms energy: -130.342686 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -14.053 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: 4 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -179.390810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.390810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.390810 (E_RNA) where: Base-Base interactions energy: -64.797 where: short stacking energy: -37.108 Base-Backbone interact. energy: -2.101 local terms energy: -112.492168 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: 10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -153.120925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.120925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.120925 (E_RNA) where: Base-Base interactions energy: -42.434 where: short stacking energy: -39.018 Base-Backbone interact. energy: -0.112 local terms energy: -110.574440 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: 10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -615.059508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.059508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.059508 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -179.989 Base-Backbone interact. energy: 0.602 local terms energy: -185.858751 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -37.331 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: 1 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -580.367221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367221 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -162.350 Base-Backbone interact. energy: 1.616 local terms energy: -193.957755 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -40.029 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: 5 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -495.899475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.899475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.899475 (E_RNA) where: Base-Base interactions energy: -334.041 where: short stacking energy: -165.580 Base-Backbone interact. energy: 1.715 local terms energy: -163.574168 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -39.245 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: 6 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -497.396454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.396454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.396454 (E_RNA) where: Base-Base interactions energy: -325.826 where: short stacking energy: -155.782 Base-Backbone interact. energy: 0.650 local terms energy: -172.220285 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -365.517505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.517505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.517505 (E_RNA) where: Base-Base interactions energy: -233.165 where: short stacking energy: -103.891 Base-Backbone interact. energy: -0.589 local terms energy: -131.763670 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -30.567 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -341.700958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.700958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.700958 (E_RNA) where: Base-Base interactions energy: -198.543 where: short stacking energy: -97.976 Base-Backbone interact. energy: -0.928 local terms energy: -142.230355 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -8.744 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: 7 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -180.690168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.690168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.690168 (E_RNA) where: Base-Base interactions energy: -66.132 where: short stacking energy: -57.419 Base-Backbone interact. energy: 0.030 local terms energy: -114.587933 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: 5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -164.573757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.573757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.573757 (E_RNA) where: Base-Base interactions energy: -58.927 where: short stacking energy: -45.282 Base-Backbone interact. energy: -0.411 local terms energy: -105.235875 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: 5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -589.342110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.342110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342110 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -165.965 Base-Backbone interact. energy: -1.539 local terms energy: -181.736867 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -34.734 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -578.850266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.850266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850266 (E_RNA) where: Base-Base interactions energy: -393.271 where: short stacking energy: -159.136 Base-Backbone interact. energy: -1.922 local terms energy: -183.657532 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -496.480101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.480101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.480101 (E_RNA) where: Base-Base interactions energy: -310.372 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.271 local terms energy: -185.836765 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -41.701 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: 6 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -477.330718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.330718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.330718 (E_RNA) where: Base-Base interactions energy: -326.065 where: short stacking energy: -150.711 Base-Backbone interact. energy: 0.636 local terms energy: -151.901665 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -367.988725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.988725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.988725 (E_RNA) where: Base-Base interactions energy: -230.579 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.865 local terms energy: -136.544506 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -14.181 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -340.580128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.580128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.580128 (E_RNA) where: Base-Base interactions energy: -203.215 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.628 local terms energy: -136.736872 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -176.025760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.025760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.025760 (E_RNA) where: Base-Base interactions energy: -59.287 where: short stacking energy: -52.922 Base-Backbone interact. energy: 1.047 local terms energy: -117.785895 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: 5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -160.245107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.245107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.245107 (E_RNA) where: Base-Base interactions energy: -65.680 where: short stacking energy: -43.019 Base-Backbone interact. energy: 0.973 local terms energy: -95.537961 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: 10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -603.060106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.060106 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -170.332 Base-Backbone interact. energy: -3.365 local terms energy: -187.822824 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -38.627 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: 260 Temperature: 0.964286 Total energy: -575.804006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.804006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804006 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.872 local terms energy: -178.641181 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -506.954156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.954156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.954156 (E_RNA) where: Base-Base interactions energy: -326.209 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.301 local terms energy: -180.443929 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -481.713605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.713605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.713605 (E_RNA) where: Base-Base interactions energy: -294.728 where: short stacking energy: -152.331 Base-Backbone interact. energy: -1.147 local terms energy: -185.837974 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -363.096974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.096974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.096974 (E_RNA) where: Base-Base interactions energy: -218.988 where: short stacking energy: -108.209 Base-Backbone interact. energy: -1.968 local terms energy: -142.140698 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -17.964 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: 2 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -370.293028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.293028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.293028 (E_RNA) where: Base-Base interactions energy: -237.593 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.321 local terms energy: -132.378948 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -173.732565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.732565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.732565 (E_RNA) where: Base-Base interactions energy: -63.742 where: short stacking energy: -62.726 Base-Backbone interact. energy: -0.724 local terms energy: -109.266464 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: 9.078 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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -157.327357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.327357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.327357 (E_RNA) where: Base-Base interactions energy: -54.279 where: short stacking energy: -30.379 Base-Backbone interact. energy: 0.445 local terms energy: -103.492591 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: 10.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -605.574701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.574701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.574701 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -168.473 Base-Backbone interact. energy: -1.537 local terms energy: -179.465267 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -565.144283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.144283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.144283 (E_RNA) where: Base-Base interactions energy: -367.171 where: short stacking energy: -155.590 Base-Backbone interact. energy: 0.313 local terms energy: -198.286112 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -493.834723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.834723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834723 (E_RNA) where: Base-Base interactions energy: -322.723 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.608 local terms energy: -170.503605 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -469.631794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.631794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.631794 (E_RNA) where: Base-Base interactions energy: -299.850 where: short stacking energy: -141.103 Base-Backbone interact. energy: -0.856 local terms energy: -168.925140 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -350.485907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.485907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.485907 (E_RNA) where: Base-Base interactions energy: -195.663 where: short stacking energy: -102.681 Base-Backbone interact. energy: -1.489 local terms energy: -153.334251 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -369.782090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.782090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.782090 (E_RNA) where: Base-Base interactions energy: -220.648 where: short stacking energy: -111.739 Base-Backbone interact. energy: -0.544 local terms energy: -148.590803 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -167.284267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.284267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.284267 (E_RNA) where: Base-Base interactions energy: -60.141 where: short stacking energy: -59.665 Base-Backbone interact. energy: -1.090 local terms energy: -106.054058 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -145.669127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.669127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.669127 (E_RNA) where: Base-Base interactions energy: -53.316 where: short stacking energy: -53.316 Base-Backbone interact. energy: -0.437 local terms energy: -91.916192 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: 6.352 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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -597.171330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.171330 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -155.022 Base-Backbone interact. energy: -1.037 local terms energy: -176.389622 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -577.275238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275238 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -168.077 Base-Backbone interact. energy: -1.020 local terms energy: -187.457356 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -493.143787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.143787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.143787 (E_RNA) where: Base-Base interactions energy: -327.203 where: short stacking energy: -168.887 Base-Backbone interact. energy: 0.388 local terms energy: -166.328688 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -33.231 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: 5 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -449.571462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.571462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.571462 (E_RNA) where: Base-Base interactions energy: -293.536 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.499 local terms energy: -155.535992 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -40.130 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: 8 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -373.988288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.988288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.988288 (E_RNA) where: Base-Base interactions energy: -229.213 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.433 local terms energy: -144.342421 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -17.737 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: 2 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -338.068589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.068589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.068589 (E_RNA) where: Base-Base interactions energy: -204.305 where: short stacking energy: -89.390 Base-Backbone interact. energy: -0.663 local terms energy: -133.100759 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -19.034 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: 7 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -177.803093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.803093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.803093 (E_RNA) where: Base-Base interactions energy: -57.118 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.663 local terms energy: -120.022155 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: 4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -171.203969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.203969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.203969 (E_RNA) where: Base-Base interactions energy: -63.603 where: short stacking energy: -48.686 Base-Backbone interact. energy: 0.046 local terms energy: -107.646870 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: 4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -601.277493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.277493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.277493 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -166.302 Base-Backbone interact. energy: -1.192 local terms energy: -175.521813 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -35.928 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: 1 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -551.180110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180110 (E_RNA) where: Base-Base interactions energy: -373.327 where: short stacking energy: -161.788 Base-Backbone interact. energy: -1.420 local terms energy: -176.432645 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -532.289958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.289958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.289958 (E_RNA) where: Base-Base interactions energy: -353.934 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.547 local terms energy: -177.808348 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -458.208735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.208735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208735 (E_RNA) where: Base-Base interactions energy: -289.898 where: short stacking energy: -144.735 Base-Backbone interact. energy: 1.118 local terms energy: -169.428070 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -355.566919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.566919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.566919 (E_RNA) where: Base-Base interactions energy: -215.291 where: short stacking energy: -113.632 Base-Backbone interact. energy: -1.271 local terms energy: -139.004952 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -355.870005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.870005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.870005 (E_RNA) where: Base-Base interactions energy: -211.349 where: short stacking energy: -103.061 Base-Backbone interact. energy: -0.451 local terms energy: -144.069978 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -173.581904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.581904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.581904 (E_RNA) where: Base-Base interactions energy: -59.532 where: short stacking energy: -56.390 Base-Backbone interact. energy: -0.641 local terms energy: -113.409240 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: 4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -167.227514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.227514 (E_RNA) where: Base-Base interactions energy: -57.694 where: short stacking energy: -41.948 Base-Backbone interact. energy: -1.963 local terms energy: -107.570503 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: 10.010 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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -594.829857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829857 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -157.817 Base-Backbone interact. energy: -1.401 local terms energy: -191.228134 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -549.705630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.705630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.705630 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.569 local terms energy: -183.044190 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -37.727 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: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -518.370231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.370231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.370231 (E_RNA) where: Base-Base interactions energy: -351.298 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.184 local terms energy: -166.888364 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -459.797171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.797171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.797171 (E_RNA) where: Base-Base interactions energy: -285.186 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.290 local terms energy: -174.321427 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -28.615 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: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -425.134284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.134284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.134284 (E_RNA) where: Base-Base interactions energy: -265.507 where: short stacking energy: -127.393 Base-Backbone interact. energy: 0.556 local terms energy: -160.182812 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -28.178 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: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -343.879810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.879810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.879810 (E_RNA) where: Base-Base interactions energy: -211.313 where: short stacking energy: -110.817 Base-Backbone interact. energy: 0.869 local terms energy: -133.435971 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -201.873802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.873802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.873802 (E_RNA) where: Base-Base interactions energy: -71.375 where: short stacking energy: -65.126 Base-Backbone interact. energy: -0.391 local terms energy: -130.108157 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -6.638 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -165.984108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.984108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.984108 (E_RNA) where: Base-Base interactions energy: -59.607 where: short stacking energy: -49.992 Base-Backbone interact. energy: 1.891 local terms energy: -108.267924 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: 3.156 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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -584.351878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.351878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351878 (E_RNA) where: Base-Base interactions energy: -400.775 where: short stacking energy: -158.462 Base-Backbone interact. energy: 0.246 local terms energy: -183.822662 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -575.670773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.670773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670773 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.576 local terms energy: -177.582179 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -41.499 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: 6 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -530.850890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.850890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.850890 (E_RNA) where: Base-Base interactions energy: -343.669 where: short stacking energy: -171.657 Base-Backbone interact. energy: -1.493 local terms energy: -185.688587 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -47.639 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: 5 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -454.805150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.805150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.805150 (E_RNA) where: Base-Base interactions energy: -280.065 where: short stacking energy: -134.640 Base-Backbone interact. energy: 0.437 local terms energy: -175.177056 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -436.325541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.325541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.325541 (E_RNA) where: Base-Base interactions energy: -255.534 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.771 local terms energy: -180.020614 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -29.025 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: 8 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -349.708673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.708673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.708673 (E_RNA) where: Base-Base interactions energy: -203.011 where: short stacking energy: -99.985 Base-Backbone interact. energy: -1.078 local terms energy: -145.620096 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -22.339 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: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -180.399734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.399734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.399734 (E_RNA) where: Base-Base interactions energy: -69.328 where: short stacking energy: -63.042 Base-Backbone interact. energy: -0.391 local terms energy: -110.680806 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: 5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -148.474829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.474829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.474829 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -46.028 Base-Backbone interact. energy: -0.672 local terms energy: -97.284451 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -18.320 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: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -596.987696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.987696 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -159.272 Base-Backbone interact. energy: 0.091 local terms energy: -187.253313 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -39.480 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: 1 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -562.527776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527776 (E_RNA) where: Base-Base interactions energy: -361.454 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.299 local terms energy: -200.774750 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -526.032696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.032696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.032696 (E_RNA) where: Base-Base interactions energy: -342.520 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.706 local terms energy: -182.806919 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -476.014320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.014320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.014320 (E_RNA) where: Base-Base interactions energy: -314.237 where: short stacking energy: -151.600 Base-Backbone interact. energy: 2.012 local terms energy: -163.788580 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -44.062 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -411.984890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.984890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.984890 (E_RNA) where: Base-Base interactions energy: -268.305 where: short stacking energy: -120.354 Base-Backbone interact. energy: -1.544 local terms energy: -142.135367 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -356.718676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.718676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.718676 (E_RNA) where: Base-Base interactions energy: -216.445 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.944 local terms energy: -139.329845 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -166.203046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.203046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.203046 (E_RNA) where: Base-Base interactions energy: -60.217 where: short stacking energy: -48.174 Base-Backbone interact. energy: -1.186 local terms energy: -104.800742 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -163.627940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.627940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.627940 (E_RNA) where: Base-Base interactions energy: -50.836 where: short stacking energy: -50.836 Base-Backbone interact. energy: 1.536 local terms energy: -114.328073 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: 6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -576.955810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.955810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.955810 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.906 local terms energy: -172.060141 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -565.491487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491487 (E_RNA) where: Base-Base interactions energy: -385.481 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.067 local terms energy: -179.943821 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -519.391888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.391888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.391888 (E_RNA) where: Base-Base interactions energy: -338.358 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.827 local terms energy: -180.206962 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -44.359 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: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -467.818478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.818478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.818478 (E_RNA) where: Base-Base interactions energy: -290.404 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.566 local terms energy: -176.847876 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -31.827 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: 267 Temperature: 1.157143 Total energy: -425.596056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.596056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.596056 (E_RNA) where: Base-Base interactions energy: -255.931 where: short stacking energy: -127.825 Base-Backbone interact. energy: 0.815 local terms energy: -170.479735 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -30.391 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: 8 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -327.279146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.279146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.279146 (E_RNA) where: Base-Base interactions energy: -194.249 where: short stacking energy: -100.944 Base-Backbone interact. energy: -0.650 local terms energy: -132.380425 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -160.660484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.660484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.660484 (E_RNA) where: Base-Base interactions energy: -56.760 where: short stacking energy: -49.359 Base-Backbone interact. energy: -0.998 local terms energy: -102.902346 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -16.601 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: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -167.647977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.647977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.647977 (E_RNA) where: Base-Base interactions energy: -63.562 where: short stacking energy: -58.146 Base-Backbone interact. energy: -2.050 local terms energy: -102.035944 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: 7.991 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -583.284075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.284075 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -144.781 Base-Backbone interact. energy: 1.810 local terms energy: -189.972696 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -585.963562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.963562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963562 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -167.952 Base-Backbone interact. energy: -1.467 local terms energy: -182.869923 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -497.757321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.757321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.757321 (E_RNA) where: Base-Base interactions energy: -329.715 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.974 local terms energy: -167.067535 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -452.357209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.357209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.357209 (E_RNA) where: Base-Base interactions energy: -288.759 where: short stacking energy: -123.732 Base-Backbone interact. energy: -0.488 local terms energy: -163.109545 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -402.315159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.315159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.315159 (E_RNA) where: Base-Base interactions energy: -242.617 where: short stacking energy: -129.693 Base-Backbone interact. energy: -0.490 local terms energy: -159.207413 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -351.507552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.507552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.507552 (E_RNA) where: Base-Base interactions energy: -201.948 where: short stacking energy: -105.077 Base-Backbone interact. energy: -0.591 local terms energy: -148.968274 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -21.201 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: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -189.755765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.755765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.755765 (E_RNA) where: Base-Base interactions energy: -75.373 where: short stacking energy: -56.719 Base-Backbone interact. energy: -0.234 local terms energy: -114.148384 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -165.433404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.433404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.433404 (E_RNA) where: Base-Base interactions energy: -70.403 where: short stacking energy: -53.579 Base-Backbone interact. energy: 0.226 local terms energy: -95.256835 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: 2.476 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: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -563.894908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.894908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894908 (E_RNA) where: Base-Base interactions energy: -377.361 where: short stacking energy: -141.413 Base-Backbone interact. energy: -1.961 local terms energy: -184.573542 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -569.053707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.053707 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -167.537 Base-Backbone interact. energy: -1.906 local terms energy: -173.266792 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -42.343 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: 6 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -507.583210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.583210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.583210 (E_RNA) where: Base-Base interactions energy: -330.765 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.488 local terms energy: -176.330286 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -472.443946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443946 (E_RNA) where: Base-Base interactions energy: -293.379 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.679 local terms energy: -178.385678 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -42.191 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: 2 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -405.931155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.931155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.931155 (E_RNA) where: Base-Base interactions energy: -241.266 where: short stacking energy: -113.264 Base-Backbone interact. energy: -0.246 local terms energy: -164.419491 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -35.734 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: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -327.296700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.296700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.296700 (E_RNA) where: Base-Base interactions energy: -193.087 where: short stacking energy: -96.461 Base-Backbone interact. energy: -1.477 local terms energy: -132.732178 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -14.195 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: 7 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -178.005744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.005744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.005744 (E_RNA) where: Base-Base interactions energy: -67.588 where: short stacking energy: -51.248 Base-Backbone interact. energy: -0.382 local terms energy: -110.035762 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: 10.535 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: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -156.835177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.835177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.835177 (E_RNA) where: Base-Base interactions energy: -54.733 where: short stacking energy: -41.652 Base-Backbone interact. energy: 0.648 local terms energy: -102.750693 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: 14.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -599.638668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.638668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638668 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -171.400 Base-Backbone interact. energy: -1.239 local terms energy: -192.516244 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -566.172165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172165 (E_RNA) where: Base-Base interactions energy: -369.135 where: short stacking energy: -148.648 Base-Backbone interact. energy: 0.856 local terms energy: -197.893674 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -30.749 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: 6 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -492.262267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.262267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.262267 (E_RNA) where: Base-Base interactions energy: -312.434 where: short stacking energy: -142.189 Base-Backbone interact. energy: -1.789 local terms energy: -178.038946 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -466.298292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.298292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.298292 (E_RNA) where: Base-Base interactions energy: -291.931 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.244 local terms energy: -174.123406 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -40.325 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: 8 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -342.016036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.016036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.016036 (E_RNA) where: Base-Base interactions energy: -207.400 where: short stacking energy: -104.301 Base-Backbone interact. energy: -0.653 local terms energy: -133.963010 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -17.951 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: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -401.263495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.263495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.263495 (E_RNA) where: Base-Base interactions energy: -243.858 where: short stacking energy: -117.689 Base-Backbone interact. energy: -0.525 local terms energy: -156.880210 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -176.893580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.893580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.893580 (E_RNA) where: Base-Base interactions energy: -71.519 where: short stacking energy: -68.897 Base-Backbone interact. energy: 0.963 local terms energy: -106.337636 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: 0.914 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: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -162.390333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.390333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.390333 (E_RNA) where: Base-Base interactions energy: -56.126 where: short stacking energy: -53.695 Base-Backbone interact. energy: 2.139 local terms energy: -108.403284 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: 7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -588.127959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.127959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127959 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -172.325 Base-Backbone interact. energy: -2.968 local terms energy: -189.336497 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -564.053368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.053368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.053368 (E_RNA) where: Base-Base interactions energy: -380.399 where: short stacking energy: -149.376 Base-Backbone interact. energy: 0.602 local terms energy: -184.256263 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -490.305629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.305629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.305629 (E_RNA) where: Base-Base interactions energy: -307.939 where: short stacking energy: -155.517 Base-Backbone interact. energy: 0.361 local terms energy: -182.727502 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -466.688201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.688201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.688201 (E_RNA) where: Base-Base interactions energy: -295.847 where: short stacking energy: -150.262 Base-Backbone interact. energy: 0.166 local terms energy: -171.006717 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -364.619789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.619789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.619789 (E_RNA) where: Base-Base interactions energy: -208.749 where: short stacking energy: -109.951 Base-Backbone interact. energy: -0.893 local terms energy: -154.978093 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -409.717210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.717210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.717210 (E_RNA) where: Base-Base interactions energy: -247.115 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.615 local terms energy: -161.987204 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -175.290700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.290700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.290700 (E_RNA) where: Base-Base interactions energy: -66.825 where: short stacking energy: -60.604 Base-Backbone interact. energy: -1.213 local terms energy: -107.252337 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -163.010118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.010118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.010118 (E_RNA) where: Base-Base interactions energy: -64.053 where: short stacking energy: -57.599 Base-Backbone interact. energy: 3.423 local terms energy: -102.380170 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: 3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -575.777079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.777079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777079 (E_RNA) where: Base-Base interactions energy: -387.874 where: short stacking energy: -154.831 Base-Backbone interact. energy: -2.693 local terms energy: -185.209851 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -567.089363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.089363 (E_RNA) where: Base-Base interactions energy: -384.125 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.887 local terms energy: -182.077197 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -41.485 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: 6 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -516.622026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.622026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.622026 (E_RNA) where: Base-Base interactions energy: -329.762 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.230 local terms energy: -186.630492 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -445.336423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.336423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.336423 (E_RNA) where: Base-Base interactions energy: -281.882 where: short stacking energy: -149.852 Base-Backbone interact. energy: 0.019 local terms energy: -163.473450 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -412.994630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.994630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.994630 (E_RNA) where: Base-Base interactions energy: -242.537 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.111 local terms energy: -170.346953 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -365.483950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.483950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.483950 (E_RNA) where: Base-Base interactions energy: -213.438 where: short stacking energy: -101.290 Base-Backbone interact. energy: 0.129 local terms energy: -152.175461 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -17.654 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: 272 Temperature: 1.285714 Total energy: -174.855852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.855852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.855852 (E_RNA) where: Base-Base interactions energy: -44.777 where: short stacking energy: -38.611 Base-Backbone interact. energy: -1.320 local terms energy: -128.758211 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: 3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -169.819115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.819115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.819115 (E_RNA) where: Base-Base interactions energy: -68.721 where: short stacking energy: -58.591 Base-Backbone interact. energy: 3.445 local terms energy: -104.543387 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: 7.718 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -576.764819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.764819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764819 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.735 local terms energy: -168.410099 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -567.599876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.599876 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -163.499 Base-Backbone interact. energy: -1.359 local terms energy: -183.356282 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -542.695161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.695161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.695161 (E_RNA) where: Base-Base interactions energy: -359.909 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.619 local terms energy: -182.167583 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -447.631254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.631254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.631254 (E_RNA) where: Base-Base interactions energy: -269.857 where: short stacking energy: -138.067 Base-Backbone interact. energy: -1.002 local terms energy: -176.772218 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -407.592491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.592491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.592491 (E_RNA) where: Base-Base interactions energy: -241.585 where: short stacking energy: -126.751 Base-Backbone interact. energy: -0.310 local terms energy: -165.697354 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -27.163 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: 8 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -360.155420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.155420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.155420 (E_RNA) where: Base-Base interactions energy: -219.193 where: short stacking energy: -108.644 Base-Backbone interact. energy: 1.107 local terms energy: -142.069879 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -188.093764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.093764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.093764 (E_RNA) where: Base-Base interactions energy: -81.486 where: short stacking energy: -40.049 Base-Backbone interact. energy: -0.856 local terms energy: -105.751973 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -4.113 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -155.529984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.529984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.529984 (E_RNA) where: Base-Base interactions energy: -52.276 where: short stacking energy: -49.611 Base-Backbone interact. energy: -1.024 local terms energy: -102.229257 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -12.196 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -557.957374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.957374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.957374 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -166.822 Base-Backbone interact. energy: -1.578 local terms energy: -171.918992 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -575.815646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.815646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815646 (E_RNA) where: Base-Base interactions energy: -397.963 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.871 local terms energy: -176.981769 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -494.601563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.601563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.601563 (E_RNA) where: Base-Base interactions energy: -322.567 where: short stacking energy: -147.345 Base-Backbone interact. energy: -1.422 local terms energy: -170.612848 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -31.549 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: 5 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -466.690481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.690481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.690481 (E_RNA) where: Base-Base interactions energy: -282.367 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.584 local terms energy: -183.739365 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -41.895 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -418.318837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.318837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.318837 (E_RNA) where: Base-Base interactions energy: -262.919 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.400 local terms energy: -155.000240 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -336.635098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.635098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.635098 (E_RNA) where: Base-Base interactions energy: -180.940 where: short stacking energy: -93.433 Base-Backbone interact. energy: -1.742 local terms energy: -153.953055 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -178.767757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.767757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.767757 (E_RNA) where: Base-Base interactions energy: -76.004 where: short stacking energy: -60.349 Base-Backbone interact. energy: -0.847 local terms energy: -101.916541 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -9.609 flat angles P-C4'-P energy: -24.991 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -195.060564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.060564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.060564 (E_RNA) where: Base-Base interactions energy: -80.666 where: short stacking energy: -45.120 Base-Backbone interact. energy: 0.034 local terms energy: -114.427727 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -586.856905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.856905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856905 (E_RNA) where: Base-Base interactions energy: -404.865 where: short stacking energy: -174.262 Base-Backbone interact. energy: 0.845 local terms energy: -182.836183 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -554.501942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.501942 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -145.995 Base-Backbone interact. energy: -1.775 local terms energy: -178.840330 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -504.702327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.702327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702327 (E_RNA) where: Base-Base interactions energy: -328.467 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.220 local terms energy: -176.015644 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -458.616941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.616941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.616941 (E_RNA) where: Base-Base interactions energy: -296.329 where: short stacking energy: -150.240 Base-Backbone interact. energy: -1.095 local terms energy: -161.193439 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -449.245295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.245295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.245295 (E_RNA) where: Base-Base interactions energy: -294.558 where: short stacking energy: -145.466 Base-Backbone interact. energy: 2.376 local terms energy: -157.062698 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -37.328 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: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -326.946228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.946228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.946228 (E_RNA) where: Base-Base interactions energy: -191.800 where: short stacking energy: -107.150 Base-Backbone interact. energy: -0.852 local terms energy: -134.294119 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -169.300085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.300085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.300085 (E_RNA) where: Base-Base interactions energy: -51.186 where: short stacking energy: -46.598 Base-Backbone interact. energy: -0.030 local terms energy: -118.084491 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: 6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -160.337878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.337878 (E_RNA) where: Base-Base interactions energy: -45.666 where: short stacking energy: -41.673 Base-Backbone interact. energy: 2.187 local terms energy: -116.859449 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: 10.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -589.763450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.763450 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -169.451 Base-Backbone interact. energy: 0.705 local terms energy: -194.423126 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -545.351690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.351690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.351690 (E_RNA) where: Base-Base interactions energy: -363.383 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.724 local terms energy: -181.245209 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -510.451412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.451412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.451412 (E_RNA) where: Base-Base interactions energy: -329.600 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.598 local terms energy: -180.253253 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -30.917 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -449.780663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.780663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.780663 (E_RNA) where: Base-Base interactions energy: -283.375 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.459 local terms energy: -165.946638 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -22.805 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -428.030660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.030660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.030660 (E_RNA) where: Base-Base interactions energy: -259.936 where: short stacking energy: -118.330 Base-Backbone interact. energy: 1.354 local terms energy: -169.448820 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -342.355943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.355943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.355943 (E_RNA) where: Base-Base interactions energy: -201.745 where: short stacking energy: -101.031 Base-Backbone interact. energy: -1.208 local terms energy: -139.402788 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -181.864493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.864493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.864493 (E_RNA) where: Base-Base interactions energy: -58.625 where: short stacking energy: -59.193 Base-Backbone interact. energy: -1.008 local terms energy: -122.232138 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.414 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: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -173.638798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.638798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.638798 (E_RNA) where: Base-Base interactions energy: -68.328 where: short stacking energy: -59.644 Base-Backbone interact. energy: 1.833 local terms energy: -107.143488 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.372 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -581.664392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664392 (E_RNA) where: Base-Base interactions energy: -399.697 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.368 local terms energy: -181.599679 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -555.163901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.163901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163901 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.750 local terms energy: -180.266721 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -36.215 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: 3 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -539.208448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.208448 (E_RNA) where: Base-Base interactions energy: -367.290 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.157 local terms energy: -171.761460 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -486.592659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.592659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.592659 (E_RNA) where: Base-Base interactions energy: -309.100 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.521 local terms energy: -176.971615 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -438.407205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.407205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.407205 (E_RNA) where: Base-Base interactions energy: -277.018 where: short stacking energy: -130.774 Base-Backbone interact. energy: -2.082 local terms energy: -159.306927 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -324.391907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.391907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.391907 (E_RNA) where: Base-Base interactions energy: -183.729 where: short stacking energy: -96.709 Base-Backbone interact. energy: -0.271 local terms energy: -140.392239 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -179.781729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.781729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.781729 (E_RNA) where: Base-Base interactions energy: -50.579 where: short stacking energy: -46.707 Base-Backbone interact. energy: 1.576 local terms energy: -130.778560 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: 11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -156.303131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.303131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.303131 (E_RNA) where: Base-Base interactions energy: -45.163 where: short stacking energy: -43.668 Base-Backbone interact. energy: -0.664 local terms energy: -110.476234 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: 4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -559.720915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.720915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720915 (E_RNA) where: Base-Base interactions energy: -382.055 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.161 local terms energy: -177.505289 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -543.653307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.653307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.653307 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -157.750 Base-Backbone interact. energy: 1.327 local terms energy: -175.957698 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -534.111596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.111596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.111596 (E_RNA) where: Base-Base interactions energy: -365.053 where: short stacking energy: -142.236 Base-Backbone interact. energy: -1.831 local terms energy: -167.228215 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -474.209291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.209291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.209291 (E_RNA) where: Base-Base interactions energy: -310.065 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.836 local terms energy: -163.308240 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -434.548233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.548233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.548233 (E_RNA) where: Base-Base interactions energy: -270.381 where: short stacking energy: -122.437 Base-Backbone interact. energy: -1.439 local terms energy: -162.727972 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -284.258842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.258842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.258842 (E_RNA) where: Base-Base interactions energy: -159.684 where: short stacking energy: -88.843 Base-Backbone interact. energy: 0.785 local terms energy: -125.359362 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -188.589542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.589542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.589542 (E_RNA) where: Base-Base interactions energy: -82.565 where: short stacking energy: -59.937 Base-Backbone interact. energy: 1.504 local terms energy: -107.529215 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: 2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -143.511445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.511445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.511445 (E_RNA) where: Base-Base interactions energy: -52.741 where: short stacking energy: -50.450 Base-Backbone interact. energy: -0.214 local terms energy: -90.556855 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: 19.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -565.643149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.643149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.643149 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.563 local terms energy: -187.113003 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -569.831194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.831194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.831194 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -174.460 Base-Backbone interact. energy: -0.204 local terms energy: -173.411110 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -531.555136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.555136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.555136 (E_RNA) where: Base-Base interactions energy: -363.431 where: short stacking energy: -147.320 Base-Backbone interact. energy: -1.616 local terms energy: -166.508439 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -35.625 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: 2 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -471.486296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.486296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.486296 (E_RNA) where: Base-Base interactions energy: -299.463 where: short stacking energy: -142.935 Base-Backbone interact. energy: -0.909 local terms energy: -171.114058 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -455.942693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.942693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.942693 (E_RNA) where: Base-Base interactions energy: -298.462 where: short stacking energy: -146.048 Base-Backbone interact. energy: 4.786 local terms energy: -162.267221 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -260.036831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.036831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.036831 (E_RNA) where: Base-Base interactions energy: -142.455 where: short stacking energy: -63.417 Base-Backbone interact. energy: 0.791 local terms energy: -118.373256 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -15.450 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: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -172.965224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.965224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.965224 (E_RNA) where: Base-Base interactions energy: -73.574 where: short stacking energy: -55.583 Base-Backbone interact. energy: -0.611 local terms energy: -98.780685 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: 4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -161.458244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.458244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.458244 (E_RNA) where: Base-Base interactions energy: -54.364 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.472 local terms energy: -106.622066 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: 10.464 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: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -593.053862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.053862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.053862 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -166.472 Base-Backbone interact. energy: -3.071 local terms energy: -196.382321 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -564.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.525037 (E_RNA) where: Base-Base interactions energy: -371.888 where: short stacking energy: -179.127 Base-Backbone interact. energy: -0.358 local terms energy: -192.278937 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -42.937 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: 3 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -511.289114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.289114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.289114 (E_RNA) where: Base-Base interactions energy: -338.645 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.217 local terms energy: -172.427417 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -32.159 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: 2 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -440.364811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.364811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.364811 (E_RNA) where: Base-Base interactions energy: -278.774 where: short stacking energy: -136.612 Base-Backbone interact. energy: 0.450 local terms energy: -162.040642 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -29.446 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: 5 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -465.510522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.510522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.510522 (E_RNA) where: Base-Base interactions energy: -295.274 where: short stacking energy: -140.430 Base-Backbone interact. energy: 3.694 local terms energy: -173.930647 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -263.742830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.742830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.742830 (E_RNA) where: Base-Base interactions energy: -140.428 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.889 local terms energy: -122.425594 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -166.089567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.089567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.089567 (E_RNA) where: Base-Base interactions energy: -60.671 where: short stacking energy: -48.352 Base-Backbone interact. energy: 0.516 local terms energy: -105.934422 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: 8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -145.144624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.144624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.144624 (E_RNA) where: Base-Base interactions energy: -41.578 where: short stacking energy: -29.811 Base-Backbone interact. energy: -0.816 local terms energy: -102.750763 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: 18.209 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: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -605.723035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.723035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.723035 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -169.140 Base-Backbone interact. energy: -1.262 local terms energy: -200.637227 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -562.139722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.139722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.139722 (E_RNA) where: Base-Base interactions energy: -369.844 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.827 local terms energy: -191.469003 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -46.164 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: 3 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -519.903035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.903035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.903035 (E_RNA) where: Base-Base interactions energy: -366.243 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.605 local terms energy: -153.054610 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -454.197886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.197886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.197886 (E_RNA) where: Base-Base interactions energy: -285.500 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.811 local terms energy: -167.887465 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -423.336112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.336112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.336112 (E_RNA) where: Base-Base interactions energy: -275.044 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.411 local terms energy: -147.880998 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -29.268 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -273.656592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.656592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.656592 (E_RNA) where: Base-Base interactions energy: -146.793 where: short stacking energy: -83.843 Base-Backbone interact. energy: -0.532 local terms energy: -126.331610 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -166.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.030311 (E_RNA) where: Base-Base interactions energy: -53.713 where: short stacking energy: -44.795 Base-Backbone interact. energy: -3.082 local terms energy: -109.235100 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: 1.200 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -161.300258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.300258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.300258 (E_RNA) where: Base-Base interactions energy: -58.798 where: short stacking energy: -45.496 Base-Backbone interact. energy: -0.356 local terms energy: -102.146884 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -13.302 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: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -604.740906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740906 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -168.502 Base-Backbone interact. energy: -1.774 local terms energy: -203.764424 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -552.669973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.669973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669973 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -166.879 Base-Backbone interact. energy: 2.557 local terms energy: -187.921464 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -36.957 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: 3 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -522.104917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.104917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.104917 (E_RNA) where: Base-Base interactions energy: -364.486 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.945 local terms energy: -156.673635 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -448.184293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.184293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.184293 (E_RNA) where: Base-Base interactions energy: -280.336 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.245 local terms energy: -167.603224 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -438.699590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.699590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.699590 (E_RNA) where: Base-Base interactions energy: -283.214 where: short stacking energy: -115.533 Base-Backbone interact. energy: -0.126 local terms energy: -155.359845 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -301.878767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.878767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.878767 (E_RNA) where: Base-Base interactions energy: -168.598 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.887 local terms energy: -132.393430 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -177.881107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.881107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.881107 (E_RNA) where: Base-Base interactions energy: -63.665 where: short stacking energy: -52.093 Base-Backbone interact. energy: 3.202 local terms energy: -117.417969 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -11.927 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: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -162.701220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.701220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.701220 (E_RNA) where: Base-Base interactions energy: -53.576 where: short stacking energy: -53.133 Base-Backbone interact. energy: 0.586 local terms energy: -109.710884 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: 7.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -600.720909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.720909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.720909 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -187.291 Base-Backbone interact. energy: -2.039 local terms energy: -190.557949 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -584.390756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.390756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390756 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -181.547 Base-Backbone interact. energy: -0.513 local terms energy: -196.374165 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -538.957243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.957243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.957243 (E_RNA) where: Base-Base interactions energy: -360.840 where: short stacking energy: -141.781 Base-Backbone interact. energy: -1.251 local terms energy: -176.867004 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -32.174 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: 5 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -472.679483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.679483 (E_RNA) where: Base-Base interactions energy: -312.774 where: short stacking energy: -120.975 Base-Backbone interact. energy: 2.810 local terms energy: -162.716053 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -434.247290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.247290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.247290 (E_RNA) where: Base-Base interactions energy: -250.254 where: short stacking energy: -127.786 Base-Backbone interact. energy: -0.635 local terms energy: -183.358151 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -37.375 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: 8 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -263.440701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.440701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.440701 (E_RNA) where: Base-Base interactions energy: -141.440 where: short stacking energy: -82.235 Base-Backbone interact. energy: 1.420 local terms energy: -123.421282 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -173.969982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.969982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.969982 (E_RNA) where: Base-Base interactions energy: -71.506 where: short stacking energy: -66.397 Base-Backbone interact. energy: -0.431 local terms energy: -102.033103 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -23.416 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -186.679517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.679517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.679517 (E_RNA) where: Base-Base interactions energy: -64.108 where: short stacking energy: -53.225 Base-Backbone interact. energy: 2.036 local terms energy: -124.607275 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -587.506735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506735 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.620 local terms energy: -199.733830 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -580.170416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.170416 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -177.378 Base-Backbone interact. energy: -2.443 local terms energy: -189.122814 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -522.644378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.644378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.644378 (E_RNA) where: Base-Base interactions energy: -346.504 where: short stacking energy: -150.522 Base-Backbone interact. energy: 0.498 local terms energy: -176.639182 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -32.961 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: 5 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -454.093267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.093267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.093267 (E_RNA) where: Base-Base interactions energy: -298.503 where: short stacking energy: -124.798 Base-Backbone interact. energy: 2.117 local terms energy: -157.707281 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -429.196800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.196800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.196800 (E_RNA) where: Base-Base interactions energy: -275.375 where: short stacking energy: -136.641 Base-Backbone interact. energy: -0.407 local terms energy: -153.414690 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -272.468160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.468160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.468160 (E_RNA) where: Base-Base interactions energy: -144.566 where: short stacking energy: -81.459 Base-Backbone interact. energy: -0.931 local terms energy: -126.970219 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -169.301680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.301680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.301680 (E_RNA) where: Base-Base interactions energy: -60.812 where: short stacking energy: -53.130 Base-Backbone interact. energy: 0.049 local terms energy: -108.538817 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -170.069102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.069102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.069102 (E_RNA) where: Base-Base interactions energy: -79.098 where: short stacking energy: -65.541 Base-Backbone interact. energy: -1.511 local terms energy: -89.459918 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: 4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -596.303020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.303020 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.872 local terms energy: -200.866520 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -562.800560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.800560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800560 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -161.204 Base-Backbone interact. energy: -1.486 local terms energy: -187.409282 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -523.102176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.102176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102176 (E_RNA) where: Base-Base interactions energy: -360.352 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.439 local terms energy: -162.311769 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -29.231 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: 5 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -458.979347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.979347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.979347 (E_RNA) where: Base-Base interactions energy: -295.160 where: short stacking energy: -133.930 Base-Backbone interact. energy: 1.171 local terms energy: -164.989909 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -32.280 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: 2 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -412.418183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.418183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.418183 (E_RNA) where: Base-Base interactions energy: -263.182 where: short stacking energy: -136.949 Base-Backbone interact. energy: 0.957 local terms energy: -150.193619 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -284.717095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.717095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.717095 (E_RNA) where: Base-Base interactions energy: -140.300 where: short stacking energy: -72.693 Base-Backbone interact. energy: -0.845 local terms energy: -143.572122 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -200.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.524731 (E_RNA) where: Base-Base interactions energy: -74.865 where: short stacking energy: -52.026 Base-Backbone interact. energy: -1.375 local terms energy: -124.285165 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -160.523469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.523469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.523469 (E_RNA) where: Base-Base interactions energy: -45.189 where: short stacking energy: -27.370 Base-Backbone interact. energy: -1.388 local terms energy: -113.947009 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: 10.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -611.452517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.452517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.452517 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -184.571 Base-Backbone interact. energy: -1.296 local terms energy: -207.428851 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -48.900 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: 1 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -568.620620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620620 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -157.213 Base-Backbone interact. energy: -1.588 local terms energy: -177.866252 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -35.006 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: 286 Temperature: 1.028571 Total energy: -523.992694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.992694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.992694 (E_RNA) where: Base-Base interactions energy: -356.031 where: short stacking energy: -141.528 Base-Backbone interact. energy: -1.135 local terms energy: -166.825855 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -479.527614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.527614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.527614 (E_RNA) where: Base-Base interactions energy: -303.471 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.937 local terms energy: -175.120314 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -42.866 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -398.772882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.772882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.772882 (E_RNA) where: Base-Base interactions energy: -258.002 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.927 local terms energy: -139.844025 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -251.381621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.381621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.381621 (E_RNA) where: Base-Base interactions energy: -123.881 where: short stacking energy: -75.601 Base-Backbone interact. energy: 4.989 local terms energy: -132.490162 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -13.681 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: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -193.850133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.850133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.850133 (E_RNA) where: Base-Base interactions energy: -74.821 where: short stacking energy: -73.707 Base-Backbone interact. energy: -0.044 local terms energy: -118.985898 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.137 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: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -176.064994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.064994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.064994 (E_RNA) where: Base-Base interactions energy: -73.962 where: short stacking energy: -52.046 Base-Backbone interact. energy: 2.711 local terms energy: -104.813954 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: 6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -559.256406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.256406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256406 (E_RNA) where: Base-Base interactions energy: -368.814 where: short stacking energy: -153.563 Base-Backbone interact. energy: -1.263 local terms energy: -189.178920 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -568.315800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.315800 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -156.321 Base-Backbone interact. energy: -1.079 local terms energy: -190.868599 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -39.866 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: 287 Temperature: 1.028571 Total energy: -549.433884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.433884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.433884 (E_RNA) where: Base-Base interactions energy: -375.904 where: short stacking energy: -166.100 Base-Backbone interact. energy: 0.042 local terms energy: -173.571547 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -493.171389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.171389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.171389 (E_RNA) where: Base-Base interactions energy: -319.441 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.456 local terms energy: -173.274376 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -414.398197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.398197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.398197 (E_RNA) where: Base-Base interactions energy: -249.608 where: short stacking energy: -132.517 Base-Backbone interact. energy: -1.283 local terms energy: -163.507230 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -35.472 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: 8 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -247.011503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.011503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.011503 (E_RNA) where: Base-Base interactions energy: -126.882 where: short stacking energy: -70.388 Base-Backbone interact. energy: 0.262 local terms energy: -120.390996 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -174.049413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.049413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.049413 (E_RNA) where: Base-Base interactions energy: -60.508 where: short stacking energy: -59.821 Base-Backbone interact. energy: -0.006 local terms energy: -113.535583 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -4.161 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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -169.221527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.221527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.221527 (E_RNA) where: Base-Base interactions energy: -56.989 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.226 local terms energy: -112.006444 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -20.630 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -566.497878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.497878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497878 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.203 local terms energy: -182.200037 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -34.386 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: 288 Temperature: 0.964286 Total energy: -569.531527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.531527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531527 (E_RNA) where: Base-Base interactions energy: -387.210 where: short stacking energy: -170.128 Base-Backbone interact. energy: 0.311 local terms energy: -182.631706 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -534.710011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.710011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.710011 (E_RNA) where: Base-Base interactions energy: -357.459 where: short stacking energy: -152.920 Base-Backbone interact. energy: -1.544 local terms energy: -175.706628 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -499.343354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.343354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.343354 (E_RNA) where: Base-Base interactions energy: -314.858 where: short stacking energy: -146.531 Base-Backbone interact. energy: -0.542 local terms energy: -183.943574 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -44.430 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: 2 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -424.453817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.453817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.453817 (E_RNA) where: Base-Base interactions energy: -260.080 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.773 local terms energy: -163.601088 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -232.686051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.686051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.686051 (E_RNA) where: Base-Base interactions energy: -130.139 where: short stacking energy: -57.671 Base-Backbone interact. energy: 1.766 local terms energy: -104.313507 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: 6.826 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: 7 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -159.205645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.205645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.205645 (E_RNA) where: Base-Base interactions energy: -55.653 where: short stacking energy: -47.858 Base-Backbone interact. energy: 1.906 local terms energy: -105.458989 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: 0.641 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -165.963001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.963001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.963001 (E_RNA) where: Base-Base interactions energy: -46.766 where: short stacking energy: -45.885 Base-Backbone interact. energy: -0.146 local terms energy: -119.050701 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: 2.799 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -599.567281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.567281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567281 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -189.901 Base-Backbone interact. energy: -0.796 local terms energy: -196.479171 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -46.351 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: 289 Temperature: 0.964286 Total energy: -551.369738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.369738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.369738 (E_RNA) where: Base-Base interactions energy: -373.337 where: short stacking energy: -141.924 Base-Backbone interact. energy: -2.407 local terms energy: -175.626156 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -512.597930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.597930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.597930 (E_RNA) where: Base-Base interactions energy: -341.118 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.978 local terms energy: -170.502490 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -499.690451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.690451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.690451 (E_RNA) where: Base-Base interactions energy: -333.380 where: short stacking energy: -157.845 Base-Backbone interact. energy: -1.029 local terms energy: -165.280783 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -421.952439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.952439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.952439 (E_RNA) where: Base-Base interactions energy: -261.272 where: short stacking energy: -130.580 Base-Backbone interact. energy: 0.667 local terms energy: -161.347048 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -244.798867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.798867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.798867 (E_RNA) where: Base-Base interactions energy: -145.471 where: short stacking energy: -66.457 Base-Backbone interact. energy: -2.077 local terms energy: -97.250823 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: 2.385 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: 7 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -189.312674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.312674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.312674 (E_RNA) where: Base-Base interactions energy: -80.177 where: short stacking energy: -60.221 Base-Backbone interact. energy: -0.387 local terms energy: -108.748439 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -163.172198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.172198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.172198 (E_RNA) where: Base-Base interactions energy: -53.449 where: short stacking energy: -40.911 Base-Backbone interact. energy: 1.310 local terms energy: -111.032854 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: 13.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -606.523827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.523827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.523827 (E_RNA) where: Base-Base interactions energy: -387.937 where: short stacking energy: -182.073 Base-Backbone interact. energy: -1.364 local terms energy: -217.222421 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -51.403 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: 1 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -569.029015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.029015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.029015 (E_RNA) where: Base-Base interactions energy: -368.557 where: short stacking energy: -161.001 Base-Backbone interact. energy: -1.638 local terms energy: -198.833884 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -519.601487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.601487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.601487 (E_RNA) where: Base-Base interactions energy: -354.653 where: short stacking energy: -139.636 Base-Backbone interact. energy: -0.611 local terms energy: -164.338152 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -487.199071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.199071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.199071 (E_RNA) where: Base-Base interactions energy: -331.610 where: short stacking energy: -151.484 Base-Backbone interact. energy: -1.962 local terms energy: -153.626282 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -447.636933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.636933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.636933 (E_RNA) where: Base-Base interactions energy: -282.390 where: short stacking energy: -139.755 Base-Backbone interact. energy: 2.248 local terms energy: -167.494785 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -35.391 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: 8 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -265.112135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.112135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.112135 (E_RNA) where: Base-Base interactions energy: -127.436 where: short stacking energy: -70.976 Base-Backbone interact. energy: -1.752 local terms energy: -135.924933 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.056 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: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -182.042339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.042339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.042339 (E_RNA) where: Base-Base interactions energy: -74.330 where: short stacking energy: -67.952 Base-Backbone interact. energy: 1.865 local terms energy: -109.578086 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -12.499 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: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -153.374091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.374091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.374091 (E_RNA) where: Base-Base interactions energy: -55.836 where: short stacking energy: -38.563 Base-Backbone interact. energy: 1.001 local terms energy: -98.539184 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: 10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -601.160647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.160647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160647 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -189.765 Base-Backbone interact. energy: 1.541 local terms energy: -203.967831 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -562.917301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.917301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917301 (E_RNA) where: Base-Base interactions energy: -371.244 where: short stacking energy: -143.032 Base-Backbone interact. energy: 0.539 local terms energy: -192.211941 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -38.202 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: 3 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -523.031050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.031050 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -152.039 Base-Backbone interact. energy: 0.577 local terms energy: -169.345164 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -453.584648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.584648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.584648 (E_RNA) where: Base-Base interactions energy: -281.678 where: short stacking energy: -143.971 Base-Backbone interact. energy: -1.102 local terms energy: -170.804460 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -496.095576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.095576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.095576 (E_RNA) where: Base-Base interactions energy: -323.612 where: short stacking energy: -139.537 Base-Backbone interact. energy: -0.582 local terms energy: -171.901884 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -271.395613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.395613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.395613 (E_RNA) where: Base-Base interactions energy: -135.235 where: short stacking energy: -86.692 Base-Backbone interact. energy: -0.830 local terms energy: -135.331120 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -192.393346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.393346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.393346 (E_RNA) where: Base-Base interactions energy: -59.562 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.319 local terms energy: -132.512552 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -1.741 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: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -165.612953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.612953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.612953 (E_RNA) where: Base-Base interactions energy: -60.862 where: short stacking energy: -55.340 Base-Backbone interact. energy: -0.003 local terms energy: -104.748144 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: 15.559 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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -605.938436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.938436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938436 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.408 local terms energy: -203.467284 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -39.767 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -539.530570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.530570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.530570 (E_RNA) where: Base-Base interactions energy: -358.891 where: short stacking energy: -167.535 Base-Backbone interact. energy: -1.126 local terms energy: -179.513905 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -501.769724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.769724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.769724 (E_RNA) where: Base-Base interactions energy: -345.156 where: short stacking energy: -157.343 Base-Backbone interact. energy: 0.266 local terms energy: -156.880064 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -431.927045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.927045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.927045 (E_RNA) where: Base-Base interactions energy: -286.776 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.257 local terms energy: -144.894423 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -476.464449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.464449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.464449 (E_RNA) where: Base-Base interactions energy: -306.864 where: short stacking energy: -127.594 Base-Backbone interact. energy: -0.813 local terms energy: -168.787524 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -32.425 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: 8 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -277.469958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.469958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.469958 (E_RNA) where: Base-Base interactions energy: -153.538 where: short stacking energy: -83.727 Base-Backbone interact. energy: -0.310 local terms energy: -123.621288 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -205.682164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.682164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.682164 (E_RNA) where: Base-Base interactions energy: -77.354 where: short stacking energy: -67.201 Base-Backbone interact. energy: 0.065 local terms energy: -128.393481 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -167.099987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.099987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.099987 (E_RNA) where: Base-Base interactions energy: -71.864 where: short stacking energy: -63.356 Base-Backbone interact. energy: 1.855 local terms energy: -97.091696 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -9.480 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -609.428038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.428038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.428038 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -177.960 Base-Backbone interact. energy: -0.276 local terms energy: -197.281073 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -47.290 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: 1 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -556.112349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.112349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.112349 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -177.126 Base-Backbone interact. energy: -1.943 local terms energy: -181.710239 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -41.810 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: 3 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -520.285441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.285441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.285441 (E_RNA) where: Base-Base interactions energy: -362.579 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.738 local terms energy: -156.968434 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -498.055187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.055187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.055187 (E_RNA) where: Base-Base interactions energy: -316.585 where: short stacking energy: -146.740 Base-Backbone interact. energy: -1.795 local terms energy: -179.675800 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -440.375797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.375797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.375797 (E_RNA) where: Base-Base interactions energy: -280.025 where: short stacking energy: -128.887 Base-Backbone interact. energy: -1.498 local terms energy: -158.853635 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -31.841 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: 8 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -280.763319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.763319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.763319 (E_RNA) where: Base-Base interactions energy: -147.297 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.452 local terms energy: -133.014731 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -258.941533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.941533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.941533 (E_RNA) where: Base-Base interactions energy: -126.028 where: short stacking energy: -91.406 Base-Backbone interact. energy: -1.332 local terms energy: -131.581409 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -17.975 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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -152.905666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.905666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.905666 (E_RNA) where: Base-Base interactions energy: -43.590 where: short stacking energy: -41.692 Base-Backbone interact. energy: -0.409 local terms energy: -108.906014 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: 12.552 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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -617.766077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.766077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.766077 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.245 local terms energy: -197.421798 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -576.369251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369251 (E_RNA) where: Base-Base interactions energy: -384.108 where: short stacking energy: -173.764 Base-Backbone interact. energy: 1.127 local terms energy: -193.388135 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -41.594 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: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -525.211145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.211145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.211145 (E_RNA) where: Base-Base interactions energy: -332.015 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.622 local terms energy: -192.574356 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -44.094 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: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -517.866125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.866125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.866125 (E_RNA) where: Base-Base interactions energy: -354.122 where: short stacking energy: -156.657 Base-Backbone interact. energy: -1.064 local terms energy: -162.679676 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -406.048598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.048598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.048598 (E_RNA) where: Base-Base interactions energy: -246.681 where: short stacking energy: -117.071 Base-Backbone interact. energy: -1.109 local terms energy: -158.259018 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -24.752 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -292.625907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.625907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.625907 (E_RNA) where: Base-Base interactions energy: -149.538 where: short stacking energy: -90.615 Base-Backbone interact. energy: -1.260 local terms energy: -141.827368 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -203.062420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.062420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.062420 (E_RNA) where: Base-Base interactions energy: -86.908 where: short stacking energy: -78.805 Base-Backbone interact. energy: -0.570 local terms energy: -115.584607 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -152.213930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.213930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.213930 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -39.751 Base-Backbone interact. energy: -0.542 local terms energy: -111.205512 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: 7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -620.894293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.894293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.894293 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -182.100 Base-Backbone interact. energy: -0.906 local terms energy: -202.922360 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -572.395285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.395285 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -165.639 Base-Backbone interact. energy: -1.758 local terms energy: -186.827156 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -520.993961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.993961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.993961 (E_RNA) where: Base-Base interactions energy: -333.604 where: short stacking energy: -157.615 Base-Backbone interact. energy: -2.255 local terms energy: -185.134858 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -505.173926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.173926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.173926 (E_RNA) where: Base-Base interactions energy: -336.564 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.827 local terms energy: -167.782847 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -411.260780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.260780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.260780 (E_RNA) where: Base-Base interactions energy: -256.140 where: short stacking energy: -114.781 Base-Backbone interact. energy: -0.121 local terms energy: -155.000028 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -272.785911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.785911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.785911 (E_RNA) where: Base-Base interactions energy: -144.356 where: short stacking energy: -84.678 Base-Backbone interact. energy: 0.772 local terms energy: -129.202354 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -179.736452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.736452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.736452 (E_RNA) where: Base-Base interactions energy: -62.092 where: short stacking energy: -62.092 Base-Backbone interact. energy: -0.793 local terms energy: -116.850941 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: 0.041 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -173.273981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.273981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.273981 (E_RNA) where: Base-Base interactions energy: -62.073 where: short stacking energy: -52.470 Base-Backbone interact. energy: -0.755 local terms energy: -110.445711 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: 7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -619.018313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.018313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.018313 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -191.553 Base-Backbone interact. energy: -0.624 local terms energy: -194.337949 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -48.122 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: 1 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -564.026009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.026009 (E_RNA) where: Base-Base interactions energy: -376.674 where: short stacking energy: -163.061 Base-Backbone interact. energy: 0.030 local terms energy: -187.382083 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -44.917 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: 3 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -542.766554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.766554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.766554 (E_RNA) where: Base-Base interactions energy: -372.784 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.584 local terms energy: -169.398976 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -479.174608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.174608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.174608 (E_RNA) where: Base-Base interactions energy: -304.442 where: short stacking energy: -133.484 Base-Backbone interact. energy: 0.296 local terms energy: -175.029444 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -403.015147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.015147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.015147 (E_RNA) where: Base-Base interactions energy: -260.418 where: short stacking energy: -125.114 Base-Backbone interact. energy: -0.561 local terms energy: -142.036242 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -272.846509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.846509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.846509 (E_RNA) where: Base-Base interactions energy: -148.625 where: short stacking energy: -73.287 Base-Backbone interact. energy: 0.194 local terms energy: -124.415635 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.367 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: 7 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -189.743284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.743284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.743284 (E_RNA) where: Base-Base interactions energy: -66.690 where: short stacking energy: -50.859 Base-Backbone interact. energy: -0.512 local terms energy: -122.541451 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: 4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -155.566193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.566193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.566193 (E_RNA) where: Base-Base interactions energy: -48.076 where: short stacking energy: -44.350 Base-Backbone interact. energy: 1.257 local terms energy: -108.747030 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -24.022 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -624.348908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.348908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.348908 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -187.109 Base-Backbone interact. energy: -0.494 local terms energy: -200.400611 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -561.537665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.537665 (E_RNA) where: Base-Base interactions energy: -372.373 where: short stacking energy: -160.014 Base-Backbone interact. energy: -1.727 local terms energy: -187.437253 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -45.481 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: 297 Temperature: 1.028571 Total energy: -524.340366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.340366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.340366 (E_RNA) where: Base-Base interactions energy: -365.010 where: short stacking energy: -154.886 Base-Backbone interact. energy: -1.696 local terms energy: -157.634647 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -36.024 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: 5 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -478.477884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.477884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.477884 (E_RNA) where: Base-Base interactions energy: -307.464 where: short stacking energy: -131.741 Base-Backbone interact. energy: -1.502 local terms energy: -169.512149 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -36.650 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: 2 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -431.647030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.647030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.647030 (E_RNA) where: Base-Base interactions energy: -266.002 where: short stacking energy: -124.301 Base-Backbone interact. energy: -2.405 local terms energy: -163.239536 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -270.700188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.700188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.700188 (E_RNA) where: Base-Base interactions energy: -156.838 where: short stacking energy: -81.870 Base-Backbone interact. energy: 1.817 local terms energy: -115.679373 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -182.750194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.750194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.750194 (E_RNA) where: Base-Base interactions energy: -75.722 where: short stacking energy: -57.194 Base-Backbone interact. energy: -0.667 local terms energy: -106.361304 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -0.652 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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -148.821096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.821096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.821096 (E_RNA) where: Base-Base interactions energy: -39.788 where: short stacking energy: -34.545 Base-Backbone interact. energy: -0.606 local terms energy: -108.427299 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: 3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -610.742831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.742831 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -173.342 Base-Backbone interact. energy: -1.999 local terms energy: -197.106661 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -561.838774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.838774 (E_RNA) where: Base-Base interactions energy: -362.874 where: short stacking energy: -164.289 Base-Backbone interact. energy: -2.207 local terms energy: -196.758372 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -523.828541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.828541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.828541 (E_RNA) where: Base-Base interactions energy: -346.494 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.792 local terms energy: -176.543067 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -482.057003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.057003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.057003 (E_RNA) where: Base-Base interactions energy: -311.119 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.518 local terms energy: -170.419668 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -431.199889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.199889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.199889 (E_RNA) where: Base-Base interactions energy: -282.607 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.381 local terms energy: -148.211076 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -273.851753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.851753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.851753 (E_RNA) where: Base-Base interactions energy: -143.915 where: short stacking energy: -70.725 Base-Backbone interact. energy: 0.024 local terms energy: -129.960317 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -4.284 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: 298 Temperature: 1.285714 Total energy: -195.400881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.400881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.400881 (E_RNA) where: Base-Base interactions energy: -65.134 where: short stacking energy: -64.222 Base-Backbone interact. energy: 1.383 local terms energy: -131.650368 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -1.342 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -181.638594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.638594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.638594 (E_RNA) where: Base-Base interactions energy: -70.555 where: short stacking energy: -58.660 Base-Backbone interact. energy: 2.124 local terms energy: -113.207836 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: 5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -586.278549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278549 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -177.369 Base-Backbone interact. energy: -1.128 local terms energy: -190.706640 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -566.215952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.215952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215952 (E_RNA) where: Base-Base interactions energy: -375.226 where: short stacking energy: -172.049 Base-Backbone interact. energy: -1.165 local terms energy: -189.824470 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -525.772724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.772724 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.972 local terms energy: -171.173381 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -477.221631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.221631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.221631 (E_RNA) where: Base-Base interactions energy: -308.362 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.285 local terms energy: -168.574627 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -422.364753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.364753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.364753 (E_RNA) where: Base-Base interactions energy: -276.014 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.727 local terms energy: -145.623361 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -277.857330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.857330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.857330 (E_RNA) where: Base-Base interactions energy: -141.566 where: short stacking energy: -67.777 Base-Backbone interact. energy: -0.972 local terms energy: -135.319695 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -17.011 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: 4 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -179.847898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.847898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.847898 (E_RNA) where: Base-Base interactions energy: -60.713 where: short stacking energy: -46.961 Base-Backbone interact. energy: -0.609 local terms energy: -118.525953 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: 6.937 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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -171.384138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.384138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.384138 (E_RNA) where: Base-Base interactions energy: -67.182 where: short stacking energy: -47.262 Base-Backbone interact. energy: 2.524 local terms energy: -106.726196 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -8.348 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -580.545684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.545684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545684 (E_RNA) where: Base-Base interactions energy: -388.169 where: short stacking energy: -178.966 Base-Backbone interact. energy: -1.189 local terms energy: -191.188463 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -43.755 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: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -534.304882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.304882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.304882 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -164.818 Base-Backbone interact. energy: -1.972 local terms energy: -174.929445 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -532.534116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.534116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.534116 (E_RNA) where: Base-Base interactions energy: -364.185 where: short stacking energy: -158.707 Base-Backbone interact. energy: -2.532 local terms energy: -165.817663 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -35.898 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: 5 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -476.633343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.633343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.633343 (E_RNA) where: Base-Base interactions energy: -305.061 where: short stacking energy: -142.938 Base-Backbone interact. energy: 0.767 local terms energy: -172.339832 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -427.305205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.305205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.305205 (E_RNA) where: Base-Base interactions energy: -258.616 where: short stacking energy: -118.645 Base-Backbone interact. energy: -0.335 local terms energy: -168.353695 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -32.898 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: 8 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -276.902190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.902190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.902190 (E_RNA) where: Base-Base interactions energy: -150.154 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.613 local terms energy: -126.135256 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -12.501 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: 4 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -169.984145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.984145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.984145 (E_RNA) where: Base-Base interactions energy: -62.712 where: short stacking energy: -43.802 Base-Backbone interact. energy: 2.786 local terms energy: -110.058706 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: 10.000 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -200.163158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.163158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.163158 (E_RNA) where: Base-Base interactions energy: -73.565 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.151 local terms energy: -126.447238 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -21.515 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: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -585.942041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.942041 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.538 local terms energy: -197.411001 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -539.963122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.963122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.963122 (E_RNA) where: Base-Base interactions energy: -369.686 where: short stacking energy: -142.692 Base-Backbone interact. energy: -1.075 local terms energy: -169.202161 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -542.410643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.410643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410643 (E_RNA) where: Base-Base interactions energy: -360.590 where: short stacking energy: -165.341 Base-Backbone interact. energy: -2.338 local terms energy: -179.482880 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -36.577 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: 2 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -428.743466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.743466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.743466 (E_RNA) where: Base-Base interactions energy: -259.905 where: short stacking energy: -123.142 Base-Backbone interact. energy: -1.363 local terms energy: -167.475742 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -27.229 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -456.792597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.792597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.792597 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.338 local terms energy: -173.143666 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -297.310496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.310496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.310496 (E_RNA) where: Base-Base interactions energy: -164.686 where: short stacking energy: -96.757 Base-Backbone interact. energy: -1.018 local terms energy: -131.607095 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -186.116375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.116375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.116375 (E_RNA) where: Base-Base interactions energy: -66.854 where: short stacking energy: -54.591 Base-Backbone interact. energy: -0.544 local terms energy: -118.718355 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: 2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -168.172502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.172502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.172502 (E_RNA) where: Base-Base interactions energy: -70.810 where: short stacking energy: -62.850 Base-Backbone interact. energy: -0.220 local terms energy: -97.142405 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: 3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -585.133208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.133208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133208 (E_RNA) where: Base-Base interactions energy: -386.409 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.587 local terms energy: -198.136944 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -556.468609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.468609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.468609 (E_RNA) where: Base-Base interactions energy: -384.778 where: short stacking energy: -155.264 Base-Backbone interact. energy: 0.017 local terms energy: -171.707824 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -37.193 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -520.944321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.944321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.944321 (E_RNA) where: Base-Base interactions energy: -344.213 where: short stacking energy: -144.003 Base-Backbone interact. energy: -1.835 local terms energy: -174.896068 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -451.367648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.367648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.367648 (E_RNA) where: Base-Base interactions energy: -286.855 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.194 local terms energy: -164.318945 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -447.525451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.525451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.525451 (E_RNA) where: Base-Base interactions energy: -295.209 where: short stacking energy: -122.447 Base-Backbone interact. energy: -3.127 local terms energy: -149.189815 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -320.235411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.235411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.235411 (E_RNA) where: Base-Base interactions energy: -189.859 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.296 local terms energy: -130.079988 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -194.081162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.081162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.081162 (E_RNA) where: Base-Base interactions energy: -73.584 where: short stacking energy: -59.591 Base-Backbone interact. energy: 1.804 local terms energy: -122.300953 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -12.561 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -164.853449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.853449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.853449 (E_RNA) where: Base-Base interactions energy: -55.168 where: short stacking energy: -39.900 Base-Backbone interact. energy: 0.356 local terms energy: -110.041735 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: 6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -593.615524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.615524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.615524 (E_RNA) where: Base-Base interactions energy: -391.731 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.158 local terms energy: -201.726502 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -546.070516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.070516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.070516 (E_RNA) where: Base-Base interactions energy: -369.811 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.946 local terms energy: -175.313758 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -537.766652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.766652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.766652 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.303 local terms energy: -168.657083 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -468.889949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.889949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.889949 (E_RNA) where: Base-Base interactions energy: -289.611 where: short stacking energy: -158.606 Base-Backbone interact. energy: 0.658 local terms energy: -179.937552 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -46.138 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -469.904439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.904439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.904439 (E_RNA) where: Base-Base interactions energy: -293.113 where: short stacking energy: -138.438 Base-Backbone interact. energy: 4.884 local terms energy: -181.675599 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -330.802822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.802822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.802822 (E_RNA) where: Base-Base interactions energy: -184.172 where: short stacking energy: -83.781 Base-Backbone interact. energy: -1.293 local terms energy: -145.337465 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -28.248 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: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -201.456373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.456373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.456373 (E_RNA) where: Base-Base interactions energy: -75.139 where: short stacking energy: -60.027 Base-Backbone interact. energy: -0.667 local terms energy: -125.650335 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -5.149 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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -183.209249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.209249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.209249 (E_RNA) where: Base-Base interactions energy: -70.849 where: short stacking energy: -46.403 Base-Backbone interact. energy: 0.089 local terms energy: -112.449017 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -596.036644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.036644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.036644 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -179.056 Base-Backbone interact. energy: -0.612 local terms energy: -196.197148 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -48.976 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -562.867550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867550 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -157.875 Base-Backbone interact. energy: -2.482 local terms energy: -182.293991 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -41.115 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: 3 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -535.575198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.575198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.575198 (E_RNA) where: Base-Base interactions energy: -352.660 where: short stacking energy: -156.627 Base-Backbone interact. energy: -2.138 local terms energy: -180.777665 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -460.988037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.988037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.988037 (E_RNA) where: Base-Base interactions energy: -298.914 where: short stacking energy: -149.335 Base-Backbone interact. energy: -2.060 local terms energy: -160.013696 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -36.004 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: 5 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -465.085325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.085325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.085325 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -139.663 Base-Backbone interact. energy: 0.268 local terms energy: -171.007720 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -314.806417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.806417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.806417 (E_RNA) where: Base-Base interactions energy: -182.128 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.009 local terms energy: -132.669338 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -176.080585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.080585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.080585 (E_RNA) where: Base-Base interactions energy: -66.797 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.230 local terms energy: -109.054086 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: 6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -181.060109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.060109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.060109 (E_RNA) where: Base-Base interactions energy: -62.149 where: short stacking energy: -57.988 Base-Backbone interact. energy: -0.768 local terms energy: -118.142596 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -638.908326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.908326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.908326 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -187.706 Base-Backbone interact. energy: -1.176 local terms energy: -204.915850 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -568.699522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.699522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.699522 (E_RNA) where: Base-Base interactions energy: -379.181 where: short stacking energy: -164.744 Base-Backbone interact. energy: -2.550 local terms energy: -186.968695 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -542.625794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.625794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625794 (E_RNA) where: Base-Base interactions energy: -359.541 where: short stacking energy: -164.053 Base-Backbone interact. energy: -1.227 local terms energy: -181.858182 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -453.932374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.932374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.932374 (E_RNA) where: Base-Base interactions energy: -280.920 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.771 local terms energy: -172.241128 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -426.818941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.818941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.818941 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -114.324 Base-Backbone interact. energy: -2.187 local terms energy: -164.350983 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -299.195556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.195556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.195556 (E_RNA) where: Base-Base interactions energy: -176.139 where: short stacking energy: -91.818 Base-Backbone interact. energy: 0.071 local terms energy: -123.126774 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -217.867003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.867003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.867003 (E_RNA) where: Base-Base interactions energy: -98.288 where: short stacking energy: -74.775 Base-Backbone interact. energy: -0.429 local terms energy: -119.150098 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -3.072 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: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -172.923261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.923261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.923261 (E_RNA) where: Base-Base interactions energy: -57.547 where: short stacking energy: -51.003 Base-Backbone interact. energy: 0.515 local terms energy: -115.891379 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: 6.658 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: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -636.516789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.516789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.516789 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -185.555 Base-Backbone interact. energy: -0.441 local terms energy: -210.733112 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -51.755 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: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -553.928918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.928918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.928918 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -153.483 Base-Backbone interact. energy: -1.044 local terms energy: -177.872479 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -37.094 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: 306 Temperature: 1.028571 Total energy: -530.568842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.568842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.568842 (E_RNA) where: Base-Base interactions energy: -348.878 where: short stacking energy: -156.312 Base-Backbone interact. energy: 0.275 local terms energy: -181.965578 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -33.608 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: 2 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -424.718532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.718532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.718532 (E_RNA) where: Base-Base interactions energy: -276.152 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.535 local terms energy: -148.032064 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.196 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: 5 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -471.474613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.474613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.474613 (E_RNA) where: Base-Base interactions energy: -304.203 where: short stacking energy: -130.834 Base-Backbone interact. energy: -0.487 local terms energy: -166.784356 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -307.497098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.497098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.497098 (E_RNA) where: Base-Base interactions energy: -182.084 where: short stacking energy: -99.501 Base-Backbone interact. energy: 2.107 local terms energy: -127.520295 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -215.420298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.420298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.420298 (E_RNA) where: Base-Base interactions energy: -101.622 where: short stacking energy: -79.137 Base-Backbone interact. energy: -0.375 local terms energy: -113.422943 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -22.111 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: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -160.120541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.120541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.120541 (E_RNA) where: Base-Base interactions energy: -45.319 where: short stacking energy: -38.320 Base-Backbone interact. energy: -0.553 local terms energy: -114.249041 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: 4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -619.088444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.088444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.088444 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -193.363 Base-Backbone interact. energy: -1.692 local terms energy: -202.451439 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -579.261455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.261455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261455 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -169.802 Base-Backbone interact. energy: -2.387 local terms energy: -175.886158 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -38.101 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -557.902229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.902229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.902229 (E_RNA) where: Base-Base interactions energy: -367.202 where: short stacking energy: -172.606 Base-Backbone interact. energy: 0.578 local terms energy: -191.279041 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -491.497530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.497530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.497530 (E_RNA) where: Base-Base interactions energy: -312.388 where: short stacking energy: -142.673 Base-Backbone interact. energy: -0.988 local terms energy: -178.120981 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -451.645317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.645317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.645317 (E_RNA) where: Base-Base interactions energy: -288.371 where: short stacking energy: -142.710 Base-Backbone interact. energy: -0.280 local terms energy: -162.994454 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -33.015 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: 8 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -301.025359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.025359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.025359 (E_RNA) where: Base-Base interactions energy: -183.133 where: short stacking energy: -105.490 Base-Backbone interact. energy: -0.353 local terms energy: -117.538514 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -168.912592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.912592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.912592 (E_RNA) where: Base-Base interactions energy: -58.871 where: short stacking energy: -43.304 Base-Backbone interact. energy: 4.847 local terms energy: -114.888800 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: 3.366 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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -175.032538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.032538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.032538 (E_RNA) where: Base-Base interactions energy: -66.623 where: short stacking energy: -56.531 Base-Backbone interact. energy: 0.114 local terms energy: -108.523627 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: 3.197 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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -625.366631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.366631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.366631 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -199.379 Base-Backbone interact. energy: -0.785 local terms energy: -200.059766 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -574.658336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.658336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658336 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -148.978 Base-Backbone interact. energy: -2.488 local terms energy: -175.454850 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -536.181080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.181080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.181080 (E_RNA) where: Base-Base interactions energy: -354.843 where: short stacking energy: -151.327 Base-Backbone interact. energy: -1.825 local terms energy: -179.512781 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -498.223743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.223743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.223743 (E_RNA) where: Base-Base interactions energy: -337.937 where: short stacking energy: -158.854 Base-Backbone interact. energy: 0.929 local terms energy: -161.216205 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -427.624289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.624289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.624289 (E_RNA) where: Base-Base interactions energy: -270.080 where: short stacking energy: -141.270 Base-Backbone interact. energy: -1.408 local terms energy: -156.136216 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -302.931567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.931567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.931567 (E_RNA) where: Base-Base interactions energy: -169.161 where: short stacking energy: -85.324 Base-Backbone interact. energy: -0.291 local terms energy: -133.479828 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -10.868 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: 4 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -213.645435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.645435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.645435 (E_RNA) where: Base-Base interactions energy: -94.516 where: short stacking energy: -67.950 Base-Backbone interact. energy: -0.901 local terms energy: -118.228408 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -182.564008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.564008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.564008 (E_RNA) where: Base-Base interactions energy: -65.757 where: short stacking energy: -60.229 Base-Backbone interact. energy: 0.668 local terms energy: -117.474857 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -16.740 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -648.641258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.641258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.641258 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -189.849 Base-Backbone interact. energy: -1.871 local terms energy: -215.467017 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -51.674 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: 1 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -569.078440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078440 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -154.770 Base-Backbone interact. energy: -3.696 local terms energy: -175.146993 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -35.494 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: 3 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -532.036850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.036850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.036850 (E_RNA) where: Base-Base interactions energy: -346.440 where: short stacking energy: -145.197 Base-Backbone interact. energy: 4.061 local terms energy: -189.657457 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -37.943 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: 5 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -514.610742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.610742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.610742 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -160.707 Base-Backbone interact. energy: -1.104 local terms energy: -168.563726 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -425.615535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.615535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.615535 (E_RNA) where: Base-Base interactions energy: -256.957 where: short stacking energy: -133.503 Base-Backbone interact. energy: 3.055 local terms energy: -171.713320 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -299.636013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.636013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.636013 (E_RNA) where: Base-Base interactions energy: -160.916 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.828 local terms energy: -137.892250 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -195.356417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.356417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.356417 (E_RNA) where: Base-Base interactions energy: -81.963 where: short stacking energy: -64.025 Base-Backbone interact. energy: -0.749 local terms energy: -112.644357 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: 12.425 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -165.043982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.043982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.043982 (E_RNA) where: Base-Base interactions energy: -57.027 where: short stacking energy: -45.225 Base-Backbone interact. energy: -0.021 local terms energy: -107.995737 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: 5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -630.071176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.071176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.071176 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -202.004 Base-Backbone interact. energy: -1.055 local terms energy: -206.683744 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -54.665 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: 1 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -587.252509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.252509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.252509 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -174.007 Base-Backbone interact. energy: -2.068 local terms energy: -179.832000 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -550.345384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.345384 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.685 local terms energy: -179.213248 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -503.888930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.888930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.888930 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.452 local terms energy: -166.235177 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -36.052 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: 2 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -420.791574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.791574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.791574 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -132.961 Base-Backbone interact. energy: -1.204 local terms energy: -150.783032 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -31.561 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: 8 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -316.363734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.363734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.363734 (E_RNA) where: Base-Base interactions energy: -168.993 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.036 local terms energy: -147.335189 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -184.899339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.899339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.899339 (E_RNA) where: Base-Base interactions energy: -65.448 where: short stacking energy: -55.295 Base-Backbone interact. energy: -0.547 local terms energy: -118.904557 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -204.091025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.091025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.091025 (E_RNA) where: Base-Base interactions energy: -74.176 where: short stacking energy: -65.468 Base-Backbone interact. energy: -1.402 local terms energy: -128.512472 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -4.414 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -631.040315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.040315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.040315 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -195.846 Base-Backbone interact. energy: -0.757 local terms energy: -212.517778 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -582.148652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.148652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.148652 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -182.172 Base-Backbone interact. energy: 0.593 local terms energy: -187.897263 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -537.292976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.292976 (E_RNA) where: Base-Base interactions energy: -359.296 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.911 local terms energy: -177.085850 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -522.544898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.544898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.544898 (E_RNA) where: Base-Base interactions energy: -340.311 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.434 local terms energy: -181.799685 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -450.535705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.535705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535705 (E_RNA) where: Base-Base interactions energy: -290.311 where: short stacking energy: -145.053 Base-Backbone interact. energy: 1.303 local terms energy: -161.527647 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -299.239455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.239455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.239455 (E_RNA) where: Base-Base interactions energy: -169.943 where: short stacking energy: -82.628 Base-Backbone interact. energy: 0.055 local terms energy: -129.351431 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -167.416381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.416381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.416381 (E_RNA) where: Base-Base interactions energy: -54.843 where: short stacking energy: -39.172 Base-Backbone interact. energy: -1.545 local terms energy: -111.028965 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -11.826 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -153.912345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.912345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.912345 (E_RNA) where: Base-Base interactions energy: -53.696 where: short stacking energy: -51.583 Base-Backbone interact. energy: -1.010 local terms energy: -99.205954 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -11.057 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -624.598706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.598706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.598706 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -182.826 Base-Backbone interact. energy: -2.335 local terms energy: -196.333142 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -571.181130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181130 (E_RNA) where: Base-Base interactions energy: -386.732 where: short stacking energy: -164.181 Base-Backbone interact. energy: -3.683 local terms energy: -180.765885 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -532.140028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.140028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.140028 (E_RNA) where: Base-Base interactions energy: -346.106 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.506 local terms energy: -185.528848 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -499.456556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.456556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.456556 (E_RNA) where: Base-Base interactions energy: -326.029 where: short stacking energy: -133.268 Base-Backbone interact. energy: -1.029 local terms energy: -172.398130 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -37.488 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: 2 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -454.971227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.971227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.971227 (E_RNA) where: Base-Base interactions energy: -296.468 where: short stacking energy: -139.711 Base-Backbone interact. energy: -1.142 local terms energy: -157.361017 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -314.636006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.636006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.636006 (E_RNA) where: Base-Base interactions energy: -184.893 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.630 local terms energy: -129.112667 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -9.731 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: 4 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -168.665165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.665165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.665165 (E_RNA) where: Base-Base interactions energy: -68.131 where: short stacking energy: -63.252 Base-Backbone interact. energy: -1.017 local terms energy: -99.516336 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -18.385 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -157.967582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.967582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.967582 (E_RNA) where: Base-Base interactions energy: -51.949 where: short stacking energy: -38.708 Base-Backbone interact. energy: -0.453 local terms energy: -105.565735 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: 6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -626.867561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.867561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.867561 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -190.187 Base-Backbone interact. energy: 0.524 local terms energy: -202.453299 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -56.668 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -505.947148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.947148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.947148 (E_RNA) where: Base-Base interactions energy: -333.162 where: short stacking energy: -166.938 Base-Backbone interact. energy: -1.966 local terms energy: -170.819080 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -549.170262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.170262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.170262 (E_RNA) where: Base-Base interactions energy: -375.572 where: short stacking energy: -160.354 Base-Backbone interact. energy: 0.735 local terms energy: -174.333608 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -506.256151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.256151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.256151 (E_RNA) where: Base-Base interactions energy: -335.404 where: short stacking energy: -152.966 Base-Backbone interact. energy: 1.171 local terms energy: -172.022717 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -427.092573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.092573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.092573 (E_RNA) where: Base-Base interactions energy: -264.503 where: short stacking energy: -120.311 Base-Backbone interact. energy: -0.377 local terms energy: -162.212274 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -30.014 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: 8 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -300.736585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.736585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.736585 (E_RNA) where: Base-Base interactions energy: -176.554 where: short stacking energy: -74.460 Base-Backbone interact. energy: 3.043 local terms energy: -127.226334 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: 3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -204.765767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.765767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.765767 (E_RNA) where: Base-Base interactions energy: -86.256 where: short stacking energy: -69.652 Base-Backbone interact. energy: -0.474 local terms energy: -118.035972 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -8.178 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -164.737864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.737864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.737864 (E_RNA) where: Base-Base interactions energy: -53.312 where: short stacking energy: -47.937 Base-Backbone interact. energy: 3.723 local terms energy: -115.148793 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -627.103584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.103584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.103584 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -197.850 Base-Backbone interact. energy: -0.570 local terms energy: -201.818242 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -505.604834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.604834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.604834 (E_RNA) where: Base-Base interactions energy: -322.520 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.960 local terms energy: -182.125221 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -33.870 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: 1 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -565.344828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.344828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.344828 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -164.930 Base-Backbone interact. energy: -1.131 local terms energy: -186.963191 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -42.300 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: 5 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -508.456864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.456864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.456864 (E_RNA) where: Base-Base interactions energy: -330.999 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.487 local terms energy: -176.970101 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -415.234942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.234942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.234942 (E_RNA) where: Base-Base interactions energy: -272.296 where: short stacking energy: -129.876 Base-Backbone interact. energy: 0.858 local terms energy: -143.796848 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -323.409918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.409918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.409918 (E_RNA) where: Base-Base interactions energy: -183.815 where: short stacking energy: -91.470 Base-Backbone interact. energy: -0.405 local terms energy: -139.190461 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -195.544771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.544771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.544771 (E_RNA) where: Base-Base interactions energy: -101.926 where: short stacking energy: -64.806 Base-Backbone interact. energy: -0.272 local terms energy: -93.346867 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: 6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -159.024628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.024628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.024628 (E_RNA) where: Base-Base interactions energy: -70.949 where: short stacking energy: -48.444 Base-Backbone interact. energy: 0.499 local terms energy: -88.574252 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: 8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -635.297697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.297697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.297697 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -204.025 Base-Backbone interact. energy: -0.328 local terms energy: -209.275457 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -569.959615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.959615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.959615 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -163.954 Base-Backbone interact. energy: -1.628 local terms energy: -182.458514 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -508.376548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.376548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.376548 (E_RNA) where: Base-Base interactions energy: -337.515 where: short stacking energy: -154.226 Base-Backbone interact. energy: -1.287 local terms energy: -169.575051 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -34.613 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: 5 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -522.992065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.992065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.992065 (E_RNA) where: Base-Base interactions energy: -364.914 where: short stacking energy: -150.715 Base-Backbone interact. energy: 1.139 local terms energy: -159.217535 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -451.086720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.086720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.086720 (E_RNA) where: Base-Base interactions energy: -294.527 where: short stacking energy: -135.629 Base-Backbone interact. energy: 0.286 local terms energy: -156.845806 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -28.327 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: 8 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -327.142409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.142409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.142409 (E_RNA) where: Base-Base interactions energy: -188.445 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.456 local terms energy: -138.240680 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -205.575606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.575606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.575606 (E_RNA) where: Base-Base interactions energy: -88.830 where: short stacking energy: -56.442 Base-Backbone interact. energy: -1.641 local terms energy: -115.104658 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -149.656019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.656019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.656019 (E_RNA) where: Base-Base interactions energy: -50.588 where: short stacking energy: -35.253 Base-Backbone interact. energy: -1.198 local terms energy: -97.869768 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: 12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -623.760941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.760941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.760941 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -190.272 Base-Backbone interact. energy: -1.473 local terms energy: -198.976494 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -561.091887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.091887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.091887 (E_RNA) where: Base-Base interactions energy: -376.095 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.360 local terms energy: -184.637120 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -520.919027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.919027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.919027 (E_RNA) where: Base-Base interactions energy: -347.877 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.712 local terms energy: -172.329420 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -478.489096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.489096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.489096 (E_RNA) where: Base-Base interactions energy: -320.441 where: short stacking energy: -139.588 Base-Backbone interact. energy: -2.072 local terms energy: -155.975223 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -33.241 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: 2 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -459.688171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.688171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.688171 (E_RNA) where: Base-Base interactions energy: -294.420 where: short stacking energy: -150.445 Base-Backbone interact. energy: -1.763 local terms energy: -163.505265 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -36.116 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: 8 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -310.756855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.756855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.756855 (E_RNA) where: Base-Base interactions energy: -183.883 where: short stacking energy: -91.126 Base-Backbone interact. energy: 0.468 local terms energy: -127.341669 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -209.328563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.328563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.328563 (E_RNA) where: Base-Base interactions energy: -102.046 where: short stacking energy: -71.745 Base-Backbone interact. energy: -1.218 local terms energy: -106.064568 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -13.690 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -152.471088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.471088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.471088 (E_RNA) where: Base-Base interactions energy: -47.148 where: short stacking energy: -40.338 Base-Backbone interact. energy: -0.495 local terms energy: -104.828636 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: 6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -637.497127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.497127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.497127 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -181.830 Base-Backbone interact. energy: -0.587 local terms energy: -205.289862 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -50.398 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: 317 Temperature: 0.964286 Total energy: -584.802334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.802334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802334 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.363 local terms energy: -201.300255 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -506.664116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.664116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.664116 (E_RNA) where: Base-Base interactions energy: -342.008 where: short stacking energy: -159.308 Base-Backbone interact. energy: -1.639 local terms energy: -163.017299 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -39.523 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -499.359551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.359551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.359551 (E_RNA) where: Base-Base interactions energy: -348.078 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.027 local terms energy: -151.255147 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -416.380940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.380940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.380940 (E_RNA) where: Base-Base interactions energy: -262.352 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.446 local terms energy: -153.582741 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -27.689 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: 8 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -298.361310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.361310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.361310 (E_RNA) where: Base-Base interactions energy: -179.664 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.371 local terms energy: -118.326646 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -216.196728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.196728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.196728 (E_RNA) where: Base-Base interactions energy: -92.516 where: short stacking energy: -58.997 Base-Backbone interact. energy: -1.873 local terms energy: -121.807840 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: 4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -160.743669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.743669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.743669 (E_RNA) where: Base-Base interactions energy: -59.896 where: short stacking energy: -52.322 Base-Backbone interact. energy: -0.766 local terms energy: -100.081704 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -635.640460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.640460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.640460 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -194.409 Base-Backbone interact. energy: -1.033 local terms energy: -196.887074 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -53.925 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: 1 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -586.776603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.776603 (E_RNA) where: Base-Base interactions energy: -400.333 where: short stacking energy: -165.782 Base-Backbone interact. energy: -1.901 local terms energy: -184.542884 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -516.917091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.917091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.917091 (E_RNA) where: Base-Base interactions energy: -344.962 where: short stacking energy: -145.949 Base-Backbone interact. energy: 0.675 local terms energy: -172.630325 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -490.162693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.162693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.162693 (E_RNA) where: Base-Base interactions energy: -329.985 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.342 local terms energy: -159.836026 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -33.892 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: 2 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -447.665063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.665063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.665063 (E_RNA) where: Base-Base interactions energy: -278.042 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.242 local terms energy: -169.381261 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -324.523530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.523530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.523530 (E_RNA) where: Base-Base interactions energy: -196.819 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.455 local terms energy: -127.249378 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -229.923262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.923262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.923262 (E_RNA) where: Base-Base interactions energy: -105.147 where: short stacking energy: -77.488 Base-Backbone interact. energy: -0.094 local terms energy: -124.682594 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -172.679071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.679071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.679071 (E_RNA) where: Base-Base interactions energy: -65.022 where: short stacking energy: -43.211 Base-Backbone interact. energy: 2.964 local terms energy: -110.620710 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: 8.271 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -644.082730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.082730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.082730 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -205.465 Base-Backbone interact. energy: -0.062 local terms energy: -208.657481 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -585.116193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.116193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116193 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -184.699 Base-Backbone interact. energy: -1.325 local terms energy: -184.959597 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -511.851290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.851290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.851290 (E_RNA) where: Base-Base interactions energy: -342.267 where: short stacking energy: -160.211 Base-Backbone interact. energy: 1.123 local terms energy: -170.706916 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -506.270127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.270127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.270127 (E_RNA) where: Base-Base interactions energy: -341.475 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.550 local terms energy: -164.245653 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -30.847 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: 2 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -430.609652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.609652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.609652 (E_RNA) where: Base-Base interactions energy: -279.905 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.450 local terms energy: -150.254606 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -312.899897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.899897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.899897 (E_RNA) where: Base-Base interactions energy: -181.518 where: short stacking energy: -87.328 Base-Backbone interact. energy: -0.409 local terms energy: -130.972906 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -167.030926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.030926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.030926 (E_RNA) where: Base-Base interactions energy: -60.195 where: short stacking energy: -43.505 Base-Backbone interact. energy: 1.297 local terms energy: -108.132251 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: 12.249 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -226.694818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.694818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.694818 (E_RNA) where: Base-Base interactions energy: -119.641 where: short stacking energy: -77.710 Base-Backbone interact. energy: 1.287 local terms energy: -108.340778 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -645.166462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.166462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.166462 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -187.215 Base-Backbone interact. energy: -0.724 local terms energy: -213.525095 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -571.426556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.426556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426556 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -163.802 Base-Backbone interact. energy: 0.124 local terms energy: -174.879575 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -38.537 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: 5 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -516.672326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.672326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672326 (E_RNA) where: Base-Base interactions energy: -344.582 where: short stacking energy: -155.780 Base-Backbone interact. energy: -1.458 local terms energy: -170.632850 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -478.684570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.684570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.684570 (E_RNA) where: Base-Base interactions energy: -307.288 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.447 local terms energy: -170.949739 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -19.345 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -428.081760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.081760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.081760 (E_RNA) where: Base-Base interactions energy: -264.741 where: short stacking energy: -133.477 Base-Backbone interact. energy: -0.338 local terms energy: -163.002752 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -27.738 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: 320 Temperature: 1.221429 Total energy: -318.452330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.452330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.452330 (E_RNA) where: Base-Base interactions energy: -194.089 where: short stacking energy: -92.954 Base-Backbone interact. energy: -0.716 local terms energy: -123.646966 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -199.897401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.897401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.897401 (E_RNA) where: Base-Base interactions energy: -88.783 where: short stacking energy: -43.688 Base-Backbone interact. energy: 0.533 local terms energy: -111.647966 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -8.243 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -186.191690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.191690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.191690 (E_RNA) where: Base-Base interactions energy: -84.340 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.789 local terms energy: -101.062217 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: 5.731 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -645.269959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.269959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.269959 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -192.875 Base-Backbone interact. energy: -2.046 local terms energy: -208.275446 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -574.414503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.414503 (E_RNA) where: Base-Base interactions energy: -389.153 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.547 local terms energy: -184.713913 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -42.443 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: 5 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -520.812124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.812124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.812124 (E_RNA) where: Base-Base interactions energy: -351.842 where: short stacking energy: -140.558 Base-Backbone interact. energy: 3.314 local terms energy: -172.284250 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -460.830137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.830137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.830137 (E_RNA) where: Base-Base interactions energy: -287.899 where: short stacking energy: -131.018 Base-Backbone interact. energy: -1.388 local terms energy: -171.543236 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -422.495158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.495158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.495158 (E_RNA) where: Base-Base interactions energy: -270.910 where: short stacking energy: -133.037 Base-Backbone interact. energy: -1.398 local terms energy: -150.186587 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -29.915 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: 8 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -337.568633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.568633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.568633 (E_RNA) where: Base-Base interactions energy: -210.573 where: short stacking energy: -111.322 Base-Backbone interact. energy: -0.637 local terms energy: -126.359128 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -178.701367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.701367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.701367 (E_RNA) where: Base-Base interactions energy: -83.386 where: short stacking energy: -68.077 Base-Backbone interact. energy: 0.503 local terms energy: -95.818435 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: 7.799 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: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -198.699575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.699575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.699575 (E_RNA) where: Base-Base interactions energy: -96.982 where: short stacking energy: -61.554 Base-Backbone interact. energy: -0.247 local terms energy: -101.470492 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: 9.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -652.759041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.759041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.759041 (E_RNA) where: Base-Base interactions energy: -446.416 where: short stacking energy: -191.971 Base-Backbone interact. energy: -1.618 local terms energy: -204.724414 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -51.038 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -577.649731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.649731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649731 (E_RNA) where: Base-Base interactions energy: -380.581 where: short stacking energy: -162.668 Base-Backbone interact. energy: 1.027 local terms energy: -198.095442 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -525.594601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.594601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.594601 (E_RNA) where: Base-Base interactions energy: -357.653 where: short stacking energy: -156.487 Base-Backbone interact. energy: -1.162 local terms energy: -166.780098 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -480.168177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.168177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.168177 (E_RNA) where: Base-Base interactions energy: -317.745 where: short stacking energy: -148.525 Base-Backbone interact. energy: -1.406 local terms energy: -161.016697 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -440.608649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.608649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.608649 (E_RNA) where: Base-Base interactions energy: -283.946 where: short stacking energy: -144.660 Base-Backbone interact. energy: 4.718 local terms energy: -161.381408 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -34.025 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: 8 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -335.532743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.532743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.532743 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -108.587 Base-Backbone interact. energy: -0.473 local terms energy: -139.156219 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -222.737233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.737233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.737233 (E_RNA) where: Base-Base interactions energy: -104.138 where: short stacking energy: -94.879 Base-Backbone interact. energy: 0.862 local terms energy: -119.461570 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -6.955 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -168.845804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.845804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.845804 (E_RNA) where: Base-Base interactions energy: -70.384 where: short stacking energy: -59.129 Base-Backbone interact. energy: 0.555 local terms energy: -99.017037 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: 2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -637.339542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.339542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.339542 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -183.120 Base-Backbone interact. energy: -0.403 local terms energy: -208.028245 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -50.856 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: 1 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -589.371275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.371275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.371275 (E_RNA) where: Base-Base interactions energy: -392.507 where: short stacking energy: -172.376 Base-Backbone interact. energy: 0.830 local terms energy: -197.694124 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -531.813158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.813158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.813158 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -157.945 Base-Backbone interact. energy: 5.014 local terms energy: -172.538902 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -37.987 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: 3 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -483.163292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.163292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.163292 (E_RNA) where: Base-Base interactions energy: -313.820 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.352 local terms energy: -168.990933 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -25.627 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: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -440.877813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.877813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.877813 (E_RNA) where: Base-Base interactions energy: -279.085 where: short stacking energy: -129.713 Base-Backbone interact. energy: -1.552 local terms energy: -160.240317 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -25.701 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: 8 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -322.917965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.917965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.917965 (E_RNA) where: Base-Base interactions energy: -194.422 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.176 local terms energy: -128.320234 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -8.579 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: 7 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -181.903914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.903914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.903914 (E_RNA) where: Base-Base interactions energy: -81.854 where: short stacking energy: -71.714 Base-Backbone interact. energy: 2.469 local terms energy: -102.519664 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -19.718 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -188.019553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.019553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.019553 (E_RNA) where: Base-Base interactions energy: -74.155 where: short stacking energy: -62.763 Base-Backbone interact. energy: 0.273 local terms energy: -114.136975 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -644.409854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.409854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.409854 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -188.385 Base-Backbone interact. energy: -1.294 local terms energy: -199.050411 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -571.899872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.899872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.899872 (E_RNA) where: Base-Base interactions energy: -387.968 where: short stacking energy: -151.531 Base-Backbone interact. energy: -1.575 local terms energy: -182.357562 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -493.338610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.338610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.338610 (E_RNA) where: Base-Base interactions energy: -330.889 where: short stacking energy: -138.412 Base-Backbone interact. energy: 0.108 local terms energy: -162.557981 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -505.907777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.907777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.907777 (E_RNA) where: Base-Base interactions energy: -338.410 where: short stacking energy: -150.666 Base-Backbone interact. energy: 0.566 local terms energy: -168.063533 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -435.512466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.512466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.512466 (E_RNA) where: Base-Base interactions energy: -284.011 where: short stacking energy: -124.466 Base-Backbone interact. energy: 1.540 local terms energy: -153.041595 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -34.959 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: 8 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -335.333182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.333182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.333182 (E_RNA) where: Base-Base interactions energy: -184.834 where: short stacking energy: -101.264 Base-Backbone interact. energy: -3.170 local terms energy: -147.329242 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -15.602 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: 7 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -170.621114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.621114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.621114 (E_RNA) where: Base-Base interactions energy: -57.869 where: short stacking energy: -47.391 Base-Backbone interact. energy: -0.825 local terms energy: -111.927173 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: 6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -177.854727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.854727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.854727 (E_RNA) where: Base-Base interactions energy: -84.512 where: short stacking energy: -66.216 Base-Backbone interact. energy: 0.279 local terms energy: -93.621096 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: 4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -655.462561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.462561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.462561 (E_RNA) where: Base-Base interactions energy: -452.063 where: short stacking energy: -195.638 Base-Backbone interact. energy: -1.924 local terms energy: -201.475112 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -553.787003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787003 (E_RNA) where: Base-Base interactions energy: -382.241 where: short stacking energy: -158.361 Base-Backbone interact. energy: 2.269 local terms energy: -173.815587 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -39.869 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: 3 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -505.807159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.807159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.807159 (E_RNA) where: Base-Base interactions energy: -337.191 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.952 local terms energy: -167.664306 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -526.495991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.495991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.495991 (E_RNA) where: Base-Base interactions energy: -358.347 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.308 local terms energy: -167.840388 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -42.877 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: 2 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -435.800161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.800161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.800161 (E_RNA) where: Base-Base interactions energy: -271.578 where: short stacking energy: -136.018 Base-Backbone interact. energy: -1.224 local terms energy: -162.997399 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -37.014 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: 8 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -351.874601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.874601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.874601 (E_RNA) where: Base-Base interactions energy: -197.266 where: short stacking energy: -105.603 Base-Backbone interact. energy: -1.428 local terms energy: -153.181290 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -23.057 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: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -158.048477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.048477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.048477 (E_RNA) where: Base-Base interactions energy: -44.999 where: short stacking energy: -43.317 Base-Backbone interact. energy: 0.073 local terms energy: -113.122459 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.066 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -146.991822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.991822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.991822 (E_RNA) where: Base-Base interactions energy: -62.838 where: short stacking energy: -38.968 Base-Backbone interact. energy: -0.923 local terms energy: -83.231243 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: 17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -649.102404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.102404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.102404 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -197.749 Base-Backbone interact. energy: -0.816 local terms energy: -199.420082 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -53.333 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: 1 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -568.991028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991028 (E_RNA) where: Base-Base interactions energy: -382.521 where: short stacking energy: -178.012 Base-Backbone interact. energy: -0.573 local terms energy: -185.896908 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -530.643476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.643476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.643476 (E_RNA) where: Base-Base interactions energy: -351.131 where: short stacking energy: -151.805 Base-Backbone interact. energy: -1.309 local terms energy: -178.203178 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -484.833525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.833525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.833525 (E_RNA) where: Base-Base interactions energy: -330.764 where: short stacking energy: -139.158 Base-Backbone interact. energy: -1.378 local terms energy: -152.691813 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -451.124106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.124106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.124106 (E_RNA) where: Base-Base interactions energy: -286.721 where: short stacking energy: -144.244 Base-Backbone interact. energy: 3.421 local terms energy: -167.823971 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -331.139459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.139459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.139459 (E_RNA) where: Base-Base interactions energy: -201.651 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.497 local terms energy: -128.990723 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -4.127 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: 4 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -168.183462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.183462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.183462 (E_RNA) where: Base-Base interactions energy: -59.726 where: short stacking energy: -41.678 Base-Backbone interact. energy: 1.358 local terms energy: -109.815539 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -154.619390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.619390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.619390 (E_RNA) where: Base-Base interactions energy: -47.938 where: short stacking energy: -45.632 Base-Backbone interact. energy: -0.935 local terms energy: -105.745935 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: 5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -651.568243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.568243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.568243 (E_RNA) where: Base-Base interactions energy: -454.268 where: short stacking energy: -188.773 Base-Backbone interact. energy: -1.381 local terms energy: -195.919087 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -52.267 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: 1 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -565.593193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.593193 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -172.773 Base-Backbone interact. energy: 1.031 local terms energy: -197.289949 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -44.052 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: 5 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -545.207563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.207563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.207563 (E_RNA) where: Base-Base interactions energy: -363.177 where: short stacking energy: -167.806 Base-Backbone interact. energy: 0.858 local terms energy: -182.889101 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -43.112 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -479.630746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.630746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.630746 (E_RNA) where: Base-Base interactions energy: -311.990 where: short stacking energy: -131.973 Base-Backbone interact. energy: -2.590 local terms energy: -165.051024 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -25.076 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -428.123208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.123208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.123208 (E_RNA) where: Base-Base interactions energy: -269.023 where: short stacking energy: -132.953 Base-Backbone interact. energy: -1.830 local terms energy: -157.270697 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -328.756247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.756247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.756247 (E_RNA) where: Base-Base interactions energy: -201.609 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.946 local terms energy: -126.200901 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -192.739140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.739140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.739140 (E_RNA) where: Base-Base interactions energy: -61.632 where: short stacking energy: -47.048 Base-Backbone interact. energy: -0.594 local terms energy: -130.512376 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -7.937 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -185.731591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.731591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.731591 (E_RNA) where: Base-Base interactions energy: -69.797 where: short stacking energy: -47.903 Base-Backbone interact. energy: -0.480 local terms energy: -115.454046 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -655.026555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.026555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.026555 (E_RNA) where: Base-Base interactions energy: -453.098 where: short stacking energy: -201.849 Base-Backbone interact. energy: -0.212 local terms energy: -201.716243 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -556.616593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.616593 (E_RNA) where: Base-Base interactions energy: -360.016 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.402 local terms energy: -196.198933 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -39.328 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -494.932652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.932652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.932652 (E_RNA) where: Base-Base interactions energy: -325.026 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.696 local terms energy: -169.209785 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -492.978228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.978228 (E_RNA) where: Base-Base interactions energy: -321.020 where: short stacking energy: -124.770 Base-Backbone interact. energy: 1.241 local terms energy: -173.200113 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -425.514386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.514386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.514386 (E_RNA) where: Base-Base interactions energy: -260.140 where: short stacking energy: -127.287 Base-Backbone interact. energy: -1.367 local terms energy: -164.007980 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -343.727004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.727004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.727004 (E_RNA) where: Base-Base interactions energy: -202.539 where: short stacking energy: -98.354 Base-Backbone interact. energy: -0.838 local terms energy: -140.349784 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -14.875 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: 4 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -179.388493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.388493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.388493 (E_RNA) where: Base-Base interactions energy: -61.187 where: short stacking energy: -44.589 Base-Backbone interact. energy: -1.881 local terms energy: -116.320384 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -186.888981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.888981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.888981 (E_RNA) where: Base-Base interactions energy: -92.396 where: short stacking energy: -77.050 Base-Backbone interact. energy: -1.594 local terms energy: -92.899212 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -14.921 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -675.570803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.570803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.570803 (E_RNA) where: Base-Base interactions energy: -482.115 where: short stacking energy: -197.018 Base-Backbone interact. energy: -0.411 local terms energy: -193.045071 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -572.943383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.943383 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -180.998 Base-Backbone interact. energy: -0.239 local terms energy: -178.642362 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -524.542985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.542985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.542985 (E_RNA) where: Base-Base interactions energy: -352.268 where: short stacking energy: -150.274 Base-Backbone interact. energy: -1.177 local terms energy: -171.098066 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -30.812 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: 5 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -509.102252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.102252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.102252 (E_RNA) where: Base-Base interactions energy: -340.326 where: short stacking energy: -149.082 Base-Backbone interact. energy: 1.544 local terms energy: -170.319606 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -37.541 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: 2 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -426.930238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.930238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.930238 (E_RNA) where: Base-Base interactions energy: -276.598 where: short stacking energy: -140.054 Base-Backbone interact. energy: 0.063 local terms energy: -150.395226 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -355.939644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.939644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.939644 (E_RNA) where: Base-Base interactions energy: -211.510 where: short stacking energy: -111.540 Base-Backbone interact. energy: -1.136 local terms energy: -143.293812 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.342 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -184.298748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.298748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.298748 (E_RNA) where: Base-Base interactions energy: -70.559 where: short stacking energy: -61.087 Base-Backbone interact. energy: -1.403 local terms energy: -112.337099 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: 2.596 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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -179.560405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.560405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.560405 (E_RNA) where: Base-Base interactions energy: -55.635 where: short stacking energy: -44.634 Base-Backbone interact. energy: 1.149 local terms energy: -125.074832 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: 7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -662.403562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.403562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.403562 (E_RNA) where: Base-Base interactions energy: -457.743 where: short stacking energy: -182.325 Base-Backbone interact. energy: -0.626 local terms energy: -204.035347 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.767 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: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -534.262983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.262983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262983 (E_RNA) where: Base-Base interactions energy: -340.545 where: short stacking energy: -148.565 Base-Backbone interact. energy: -2.541 local terms energy: -191.176552 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -513.847955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.847955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.847955 (E_RNA) where: Base-Base interactions energy: -352.175 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.884 local terms energy: -160.788878 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -484.279012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.279012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.279012 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -135.150 Base-Backbone interact. energy: -1.182 local terms energy: -170.548665 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -416.236899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.236899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.236899 (E_RNA) where: Base-Base interactions energy: -274.599 where: short stacking energy: -132.204 Base-Backbone interact. energy: -2.127 local terms energy: -139.511051 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -343.844753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.844753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.844753 (E_RNA) where: Base-Base interactions energy: -209.608 where: short stacking energy: -95.563 Base-Backbone interact. energy: -0.585 local terms energy: -133.650989 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -11.485 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: 7 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -190.062623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.062623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.062623 (E_RNA) where: Base-Base interactions energy: -73.080 where: short stacking energy: -47.836 Base-Backbone interact. energy: 0.126 local terms energy: -117.108969 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: 4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -176.676520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.676520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.676520 (E_RNA) where: Base-Base interactions energy: -60.671 where: short stacking energy: -58.144 Base-Backbone interact. energy: -0.859 local terms energy: -115.147147 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: 0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -671.321701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.321701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.321701 (E_RNA) where: Base-Base interactions energy: -459.751 where: short stacking energy: -188.057 Base-Backbone interact. energy: 0.605 local terms energy: -212.176496 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -53.761 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: 1 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -545.025803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.025803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.025803 (E_RNA) where: Base-Base interactions energy: -350.209 where: short stacking energy: -144.722 Base-Backbone interact. energy: -1.065 local terms energy: -193.751202 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -504.962584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.962584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.962584 (E_RNA) where: Base-Base interactions energy: -335.476 where: short stacking energy: -144.694 Base-Backbone interact. energy: 0.145 local terms energy: -169.631261 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -36.523 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: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -517.002542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.002542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.002542 (E_RNA) where: Base-Base interactions energy: -337.246 where: short stacking energy: -150.605 Base-Backbone interact. energy: 1.331 local terms energy: -181.087513 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -418.375293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.375293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.375293 (E_RNA) where: Base-Base interactions energy: -250.713 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.217 local terms energy: -167.445448 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -27.580 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: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -379.230865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.230865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.230865 (E_RNA) where: Base-Base interactions energy: -222.350 where: short stacking energy: -109.675 Base-Backbone interact. energy: 0.687 local terms energy: -157.567380 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -24.021 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: 7 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -177.708589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.708589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.708589 (E_RNA) where: Base-Base interactions energy: -66.564 where: short stacking energy: -52.849 Base-Backbone interact. energy: 1.032 local terms energy: -112.176708 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -153.206651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.206651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.206651 (E_RNA) where: Base-Base interactions energy: -35.500 where: short stacking energy: -35.139 Base-Backbone interact. energy: -0.593 local terms energy: -117.113990 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: 7.287 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -657.707821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.707821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.707821 (E_RNA) where: Base-Base interactions energy: -451.635 where: short stacking energy: -187.008 Base-Backbone interact. energy: -0.224 local terms energy: -205.849561 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -51.665 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: 1 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -536.730225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.730225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730225 (E_RNA) where: Base-Base interactions energy: -345.840 where: short stacking energy: -147.707 Base-Backbone interact. energy: 2.661 local terms energy: -193.551093 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -515.715354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.715354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.715354 (E_RNA) where: Base-Base interactions energy: -356.574 where: short stacking energy: -166.585 Base-Backbone interact. energy: 2.783 local terms energy: -161.924418 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -38.684 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: 3 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -508.501075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.501075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.501075 (E_RNA) where: Base-Base interactions energy: -328.527 where: short stacking energy: -147.339 Base-Backbone interact. energy: 0.796 local terms energy: -180.770801 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -417.155863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.155863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.155863 (E_RNA) where: Base-Base interactions energy: -269.925 where: short stacking energy: -129.786 Base-Backbone interact. energy: 0.338 local terms energy: -147.569117 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -357.121444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.121444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.121444 (E_RNA) where: Base-Base interactions energy: -208.649 where: short stacking energy: -92.217 Base-Backbone interact. energy: -1.869 local terms energy: -146.602667 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -174.672848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.672848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.672848 (E_RNA) where: Base-Base interactions energy: -68.137 where: short stacking energy: -59.029 Base-Backbone interact. energy: -1.814 local terms energy: -104.721837 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -13.497 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -188.460770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.460770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.460770 (E_RNA) where: Base-Base interactions energy: -79.356 where: short stacking energy: -58.076 Base-Backbone interact. energy: 0.075 local terms energy: -109.179837 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -14.393 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -649.804074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.804074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.804074 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -192.464 Base-Backbone interact. energy: 1.133 local terms energy: -203.542787 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -43.947 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: 1 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -553.963696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.963696 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -156.614 Base-Backbone interact. energy: 1.019 local terms energy: -180.344434 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -534.317309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.317309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317309 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -163.288 Base-Backbone interact. energy: -1.081 local terms energy: -177.582228 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -489.785134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.785134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.785134 (E_RNA) where: Base-Base interactions energy: -333.168 where: short stacking energy: -148.069 Base-Backbone interact. energy: -1.582 local terms energy: -155.034499 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -32.173 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: 2 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -443.774683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.774683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.774683 (E_RNA) where: Base-Base interactions energy: -283.747 where: short stacking energy: -138.177 Base-Backbone interact. energy: 0.046 local terms energy: -160.074180 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -27.700 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -320.502989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.502989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.502989 (E_RNA) where: Base-Base interactions energy: -191.360 where: short stacking energy: -94.810 Base-Backbone interact. energy: -0.504 local terms energy: -128.638137 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -154.048636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.048636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.048636 (E_RNA) where: Base-Base interactions energy: -44.841 where: short stacking energy: -34.864 Base-Backbone interact. energy: -1.394 local terms energy: -107.813289 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: 15.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -142.734318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.734318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.734318 (E_RNA) where: Base-Base interactions energy: -46.985 where: short stacking energy: -35.459 Base-Backbone interact. energy: -0.098 local terms energy: -95.651030 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -12.227 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -653.598123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.598123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.598123 (E_RNA) where: Base-Base interactions energy: -442.082 where: short stacking energy: -186.461 Base-Backbone interact. energy: -1.966 local terms energy: -209.550202 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -539.342371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342371 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -156.664 Base-Backbone interact. energy: -1.223 local terms energy: -181.962248 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -543.333037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.333037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.333037 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.849 local terms energy: -185.153088 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -42.732 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: 3 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -511.584711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.584711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.584711 (E_RNA) where: Base-Base interactions energy: -353.590 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.817 local terms energy: -157.177874 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -441.503709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.503709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.503709 (E_RNA) where: Base-Base interactions energy: -270.703 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.438 local terms energy: -170.363065 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -32.055 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: 8 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -324.685245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.685245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.685245 (E_RNA) where: Base-Base interactions energy: -182.433 where: short stacking energy: -93.047 Base-Backbone interact. energy: 0.469 local terms energy: -142.721143 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -13.145 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: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -176.258433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.258433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.258433 (E_RNA) where: Base-Base interactions energy: -59.465 where: short stacking energy: -50.120 Base-Backbone interact. energy: -1.715 local terms energy: -115.077872 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: 4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -139.398956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.398956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.398956 (E_RNA) where: Base-Base interactions energy: -61.621 where: short stacking energy: -39.225 Base-Backbone interact. energy: -1.097 local terms energy: -76.681056 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: 10.688 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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -657.289225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.289225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.289225 (E_RNA) where: Base-Base interactions energy: -466.637 where: short stacking energy: -195.836 Base-Backbone interact. energy: -0.112 local terms energy: -190.540003 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -543.430090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.430090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430090 (E_RNA) where: Base-Base interactions energy: -355.522 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.502 local terms energy: -187.406066 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -535.041650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.041650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.041650 (E_RNA) where: Base-Base interactions energy: -348.173 where: short stacking energy: -147.026 Base-Backbone interact. energy: 0.391 local terms energy: -187.259890 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -39.750 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: 3 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -491.544147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.544147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.544147 (E_RNA) where: Base-Base interactions energy: -327.434 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.032 local terms energy: -164.077586 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -424.032117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.032117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.032117 (E_RNA) where: Base-Base interactions energy: -260.442 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.378 local terms energy: -163.212082 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -321.926507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.926507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.926507 (E_RNA) where: Base-Base interactions energy: -191.032 where: short stacking energy: -85.751 Base-Backbone interact. energy: -1.528 local terms energy: -129.366530 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -10.378 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: 7 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -177.175475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.175475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.175475 (E_RNA) where: Base-Base interactions energy: -64.045 where: short stacking energy: -61.646 Base-Backbone interact. energy: 0.567 local terms energy: -113.697339 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: 2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -188.786181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.786181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.786181 (E_RNA) where: Base-Base interactions energy: -78.861 where: short stacking energy: -72.091 Base-Backbone interact. energy: 0.747 local terms energy: -110.672235 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -542.162181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.162181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.162181 (E_RNA) where: Base-Base interactions energy: -363.642 where: short stacking energy: -170.232 Base-Backbone interact. energy: -1.698 local terms energy: -176.822342 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -37.518 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: 6 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -642.177626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.177626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.177626 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -193.425 Base-Backbone interact. energy: -0.461 local terms energy: -200.567465 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -53.952 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: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -514.053536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.053536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.053536 (E_RNA) where: Base-Base interactions energy: -342.722 where: short stacking energy: -152.224 Base-Backbone interact. energy: 0.635 local terms energy: -171.966765 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -493.245896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.245896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.245896 (E_RNA) where: Base-Base interactions energy: -332.953 where: short stacking energy: -150.769 Base-Backbone interact. energy: 0.136 local terms energy: -160.429479 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -426.346613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.346613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.346613 (E_RNA) where: Base-Base interactions energy: -254.427 where: short stacking energy: -122.371 Base-Backbone interact. energy: -0.383 local terms energy: -171.536582 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -300.625309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.625309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.625309 (E_RNA) where: Base-Base interactions energy: -161.853 where: short stacking energy: -79.438 Base-Backbone interact. energy: -0.875 local terms energy: -137.897567 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -179.110453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.110453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.110453 (E_RNA) where: Base-Base interactions energy: -54.364 where: short stacking energy: -52.471 Base-Backbone interact. energy: 2.167 local terms energy: -126.913915 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: 9.152 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -141.438216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.438216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.438216 (E_RNA) where: Base-Base interactions energy: -60.014 where: short stacking energy: -53.248 Base-Backbone interact. energy: -0.362 local terms energy: -81.062214 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: 2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -548.354915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.354915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.354915 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.305 local terms energy: -177.078340 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -616.055990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.055990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.055990 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.205 local terms energy: -190.994064 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -50.646 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: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -535.870372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.870372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.870372 (E_RNA) where: Base-Base interactions energy: -372.699 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.066 local terms energy: -163.104488 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -36.381 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: 3 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -501.927026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.927026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.927026 (E_RNA) where: Base-Base interactions energy: -328.209 where: short stacking energy: -139.423 Base-Backbone interact. energy: 1.768 local terms energy: -175.486007 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -437.485087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.485087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.485087 (E_RNA) where: Base-Base interactions energy: -276.448 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.802 local terms energy: -160.234555 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -302.963245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.963245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.963245 (E_RNA) where: Base-Base interactions energy: -173.271 where: short stacking energy: -98.722 Base-Backbone interact. energy: -0.722 local terms energy: -128.970485 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -10.214 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: 4 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -203.534027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.534027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.534027 (E_RNA) where: Base-Base interactions energy: -65.774 where: short stacking energy: -61.615 Base-Backbone interact. energy: -0.153 local terms energy: -137.606560 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -184.467070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.467070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.467070 (E_RNA) where: Base-Base interactions energy: -59.537 where: short stacking energy: -53.514 Base-Backbone interact. energy: 1.225 local terms energy: -126.154692 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: 2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -618.900151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.900151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.900151 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -164.045 Base-Backbone interact. energy: -1.084 local terms energy: -193.654006 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -39.249 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: 5 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -536.464890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.464890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.464890 (E_RNA) where: Base-Base interactions energy: -366.919 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.788 local terms energy: -168.757797 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -36.202 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: 1 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -529.603096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.603096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.603096 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -137.326 Base-Backbone interact. energy: 1.257 local terms energy: -162.152396 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -484.845384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.845384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.845384 (E_RNA) where: Base-Base interactions energy: -324.887 where: short stacking energy: -137.214 Base-Backbone interact. energy: -1.041 local terms energy: -158.916838 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -425.089696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.089696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.089696 (E_RNA) where: Base-Base interactions energy: -269.412 where: short stacking energy: -120.065 Base-Backbone interact. energy: -1.744 local terms energy: -153.933708 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -15.011 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: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -335.776934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.776934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.776934 (E_RNA) where: Base-Base interactions energy: -196.997 where: short stacking energy: -102.508 Base-Backbone interact. energy: 0.781 local terms energy: -139.561024 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -196.950764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.950764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.950764 (E_RNA) where: Base-Base interactions energy: -80.239 where: short stacking energy: -67.016 Base-Backbone interact. energy: 0.270 local terms energy: -116.981669 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -18.331 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: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -180.394285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.394285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.394285 (E_RNA) where: Base-Base interactions energy: -58.251 where: short stacking energy: -45.871 Base-Backbone interact. energy: -1.125 local terms energy: -121.018911 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -630.109273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.109273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.109273 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -178.984 Base-Backbone interact. energy: -0.494 local terms energy: -193.915883 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -47.034 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: 1 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -548.122014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.122014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122014 (E_RNA) where: Base-Base interactions energy: -373.879 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.530 local terms energy: -173.713213 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -33.786 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: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -525.681666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.681666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.681666 (E_RNA) where: Base-Base interactions energy: -346.454 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.746 local terms energy: -178.481740 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -510.083561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.083561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.083561 (E_RNA) where: Base-Base interactions energy: -332.369 where: short stacking energy: -145.962 Base-Backbone interact. energy: 0.592 local terms energy: -178.306412 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -38.964 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: 2 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -442.920432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.920432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.920432 (E_RNA) where: Base-Base interactions energy: -282.342 where: short stacking energy: -135.887 Base-Backbone interact. energy: 0.572 local terms energy: -161.150271 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -37.331 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: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -309.194936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.194936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.194936 (E_RNA) where: Base-Base interactions energy: -194.918 where: short stacking energy: -79.969 Base-Backbone interact. energy: 1.041 local terms energy: -115.317686 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -194.283873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.283873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.283873 (E_RNA) where: Base-Base interactions energy: -68.550 where: short stacking energy: -66.514 Base-Backbone interact. energy: 0.427 local terms energy: -126.161100 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -154.271932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.271932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.271932 (E_RNA) where: Base-Base interactions energy: -51.610 where: short stacking energy: -46.327 Base-Backbone interact. energy: 2.143 local terms energy: -104.805802 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: 7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -641.387090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.387090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.387090 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -180.763 Base-Backbone interact. energy: -1.116 local terms energy: -194.209750 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -558.419864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.419864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419864 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -165.970 Base-Backbone interact. energy: -2.875 local terms energy: -167.073733 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -34.626 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: 340 Temperature: 1.028571 Total energy: -538.446240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.446240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.446240 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.542 local terms energy: -164.546811 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -36.008 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -488.963902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.963902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.963902 (E_RNA) where: Base-Base interactions energy: -328.323 where: short stacking energy: -141.272 Base-Backbone interact. energy: 1.378 local terms energy: -162.018221 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -410.548293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.548293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.548293 (E_RNA) where: Base-Base interactions energy: -259.363 where: short stacking energy: -120.034 Base-Backbone interact. energy: -1.238 local terms energy: -149.946810 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -22.559 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: 8 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -329.372413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.372413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.372413 (E_RNA) where: Base-Base interactions energy: -205.857 where: short stacking energy: -83.288 Base-Backbone interact. energy: 0.676 local terms energy: -124.191233 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -186.502240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.502240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.502240 (E_RNA) where: Base-Base interactions energy: -69.641 where: short stacking energy: -60.421 Base-Backbone interact. energy: 0.828 local terms energy: -117.689633 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -164.960609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.960609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.960609 (E_RNA) where: Base-Base interactions energy: -58.376 where: short stacking energy: -55.071 Base-Backbone interact. energy: -0.996 local terms energy: -105.588881 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -650.989879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.989879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.989879 (E_RNA) where: Base-Base interactions energy: -449.336 where: short stacking energy: -195.061 Base-Backbone interact. energy: -0.503 local terms energy: -201.150715 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -551.240487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.240487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.240487 (E_RNA) where: Base-Base interactions energy: -369.302 where: short stacking energy: -157.554 Base-Backbone interact. energy: -2.919 local terms energy: -179.018957 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -530.801642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801642 (E_RNA) where: Base-Base interactions energy: -361.103 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.351 local terms energy: -169.347777 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -504.862711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.862711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.862711 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.451 local terms energy: -176.201465 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -33.251 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: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -413.516099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.516099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.516099 (E_RNA) where: Base-Base interactions energy: -271.451 where: short stacking energy: -126.408 Base-Backbone interact. energy: -0.704 local terms energy: -141.360755 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -326.345928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.345928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.345928 (E_RNA) where: Base-Base interactions energy: -197.731 where: short stacking energy: -91.619 Base-Backbone interact. energy: -1.200 local terms energy: -127.414597 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -174.850001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.850001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.850001 (E_RNA) where: Base-Base interactions energy: -61.530 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.653 local terms energy: -112.667604 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: 9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -180.713185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.713185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.713185 (E_RNA) where: Base-Base interactions energy: -46.090 where: short stacking energy: -37.877 Base-Backbone interact. energy: -0.980 local terms energy: -133.643125 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -655.592610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.592610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.592610 (E_RNA) where: Base-Base interactions energy: -458.368 where: short stacking energy: -194.197 Base-Backbone interact. energy: -0.107 local terms energy: -197.117687 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -561.299901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299901 (E_RNA) where: Base-Base interactions energy: -377.684 where: short stacking energy: -149.061 Base-Backbone interact. energy: -1.255 local terms energy: -182.360519 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -35.448 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: 342 Temperature: 1.028571 Total energy: -541.440321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.440321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.440321 (E_RNA) where: Base-Base interactions energy: -364.974 where: short stacking energy: -150.505 Base-Backbone interact. energy: -1.472 local terms energy: -174.993766 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -524.663664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.663664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.663664 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -137.314 Base-Backbone interact. energy: -0.094 local terms energy: -157.054453 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -403.920756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.920756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.920756 (E_RNA) where: Base-Base interactions energy: -251.879 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.410 local terms energy: -151.632546 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -350.028536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.028536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.028536 (E_RNA) where: Base-Base interactions energy: -221.437 where: short stacking energy: -93.025 Base-Backbone interact. energy: 0.640 local terms energy: -129.231584 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -9.856 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: 7 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -176.184495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.184495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.184495 (E_RNA) where: Base-Base interactions energy: -65.261 where: short stacking energy: -45.441 Base-Backbone interact. energy: -0.439 local terms energy: -110.484530 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -157.500620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.500620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.500620 (E_RNA) where: Base-Base interactions energy: -54.829 where: short stacking energy: -36.304 Base-Backbone interact. energy: 0.942 local terms energy: -103.613450 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: 9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -657.411029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.411029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.411029 (E_RNA) where: Base-Base interactions energy: -454.278 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.421 local terms energy: -202.712019 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -568.219932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.219932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.219932 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -158.839 Base-Backbone interact. energy: -1.201 local terms energy: -191.241956 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -545.693678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.693678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693678 (E_RNA) where: Base-Base interactions energy: -366.714 where: short stacking energy: -154.413 Base-Backbone interact. energy: 1.622 local terms energy: -180.601410 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -520.169042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.169042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.169042 (E_RNA) where: Base-Base interactions energy: -354.754 where: short stacking energy: -139.955 Base-Backbone interact. energy: 0.401 local terms energy: -165.816142 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -418.358810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.358810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.358810 (E_RNA) where: Base-Base interactions energy: -250.646 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.925 local terms energy: -166.787558 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -343.328022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.328022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.328022 (E_RNA) where: Base-Base interactions energy: -210.996 where: short stacking energy: -92.034 Base-Backbone interact. energy: 0.200 local terms energy: -132.532335 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -13.112 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: 7 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -165.303945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.303945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.303945 (E_RNA) where: Base-Base interactions energy: -63.174 where: short stacking energy: -47.300 Base-Backbone interact. energy: 0.125 local terms energy: -102.254714 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: 12.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -151.455722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.455722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.455722 (E_RNA) where: Base-Base interactions energy: -52.648 where: short stacking energy: -42.050 Base-Backbone interact. energy: 1.973 local terms energy: -100.780293 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: 9.122 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -653.814692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.814692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.814692 (E_RNA) where: Base-Base interactions energy: -460.201 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.889 local terms energy: -192.725387 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -555.792215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.792215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792215 (E_RNA) where: Base-Base interactions energy: -375.830 where: short stacking energy: -154.394 Base-Backbone interact. energy: -1.338 local terms energy: -178.624992 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -567.196959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.196959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196959 (E_RNA) where: Base-Base interactions energy: -386.382 where: short stacking energy: -157.178 Base-Backbone interact. energy: -2.142 local terms energy: -178.672773 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -40.641 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: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -519.886316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.886316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.886316 (E_RNA) where: Base-Base interactions energy: -341.466 where: short stacking energy: -147.301 Base-Backbone interact. energy: -2.057 local terms energy: -176.363769 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -428.068097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.068097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.068097 (E_RNA) where: Base-Base interactions energy: -260.672 where: short stacking energy: -127.457 Base-Backbone interact. energy: 1.858 local terms energy: -169.253989 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -310.182682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.182682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.182682 (E_RNA) where: Base-Base interactions energy: -174.917 where: short stacking energy: -76.805 Base-Backbone interact. energy: -0.047 local terms energy: -135.219363 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -0.453 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -166.386700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.386700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.386700 (E_RNA) where: Base-Base interactions energy: -63.557 where: short stacking energy: -61.137 Base-Backbone interact. energy: -0.008 local terms energy: -102.821105 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: 7.654 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: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -170.497531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.497531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.497531 (E_RNA) where: Base-Base interactions energy: -60.667 where: short stacking energy: -43.525 Base-Backbone interact. energy: -0.808 local terms energy: -109.022469 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -19.878 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: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -649.857871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.857871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.857871 (E_RNA) where: Base-Base interactions energy: -452.599 where: short stacking energy: -186.665 Base-Backbone interact. energy: -0.504 local terms energy: -196.755603 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -590.138717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138717 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -182.331 Base-Backbone interact. energy: -1.329 local terms energy: -184.584393 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -536.970652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.970652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.970652 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -151.980 Base-Backbone interact. energy: -2.200 local terms energy: -164.055284 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -512.143607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.143607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.143607 (E_RNA) where: Base-Base interactions energy: -339.819 where: short stacking energy: -161.128 Base-Backbone interact. energy: 1.875 local terms energy: -174.199725 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -403.125140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.125140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.125140 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -131.020 Base-Backbone interact. energy: -0.305 local terms energy: -150.329722 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -27.878 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: 8 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -331.188753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.188753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.188753 (E_RNA) where: Base-Base interactions energy: -198.700 where: short stacking energy: -96.122 Base-Backbone interact. energy: 1.000 local terms energy: -133.488192 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -11.385 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: 4 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -184.446380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.446380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.446380 (E_RNA) where: Base-Base interactions energy: -73.436 where: short stacking energy: -69.939 Base-Backbone interact. energy: 1.352 local terms energy: -112.362884 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -165.828630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.828630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.828630 (E_RNA) where: Base-Base interactions energy: -60.014 where: short stacking energy: -56.533 Base-Backbone interact. energy: -0.441 local terms energy: -105.374251 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: 3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -656.298024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.298024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.298024 (E_RNA) where: Base-Base interactions energy: -453.980 where: short stacking energy: -193.664 Base-Backbone interact. energy: -0.571 local terms energy: -201.746830 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -52.721 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: 3 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -597.395228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.395228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.395228 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -180.268 Base-Backbone interact. energy: -0.860 local terms energy: -182.834784 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -537.850541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.850541 (E_RNA) where: Base-Base interactions energy: -370.202 where: short stacking energy: -149.554 Base-Backbone interact. energy: 1.685 local terms energy: -169.333901 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -507.500715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.500715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.500715 (E_RNA) where: Base-Base interactions energy: -332.884 where: short stacking energy: -157.449 Base-Backbone interact. energy: -1.030 local terms energy: -173.586326 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -43.598 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: 2 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -390.664045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.664045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.664045 (E_RNA) where: Base-Base interactions energy: -233.374 where: short stacking energy: -122.551 Base-Backbone interact. energy: -1.774 local terms energy: -155.516067 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -23.834 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -332.506502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.506502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.506502 (E_RNA) where: Base-Base interactions energy: -195.341 where: short stacking energy: -99.680 Base-Backbone interact. energy: -1.589 local terms energy: -135.575913 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -13.048 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: 7 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -167.976912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.976912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.976912 (E_RNA) where: Base-Base interactions energy: -63.031 where: short stacking energy: -59.386 Base-Backbone interact. energy: 0.030 local terms energy: -104.976773 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: 8.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -151.202968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.202968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.202968 (E_RNA) where: Base-Base interactions energy: -53.367 where: short stacking energy: -46.858 Base-Backbone interact. energy: -0.796 local terms energy: -97.039990 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: 4.361 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -665.603047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.603047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.603047 (E_RNA) where: Base-Base interactions energy: -464.107 where: short stacking energy: -198.190 Base-Backbone interact. energy: -0.114 local terms energy: -201.382709 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -595.081703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.081703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.081703 (E_RNA) where: Base-Base interactions energy: -397.862 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.927 local terms energy: -196.292790 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -47.311 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: 347 Temperature: 1.028571 Total energy: -524.509547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.509547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.509547 (E_RNA) where: Base-Base interactions energy: -348.740 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.315 local terms energy: -175.455136 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -487.375594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.375594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375594 (E_RNA) where: Base-Base interactions energy: -308.934 where: short stacking energy: -130.414 Base-Backbone interact. energy: -2.860 local terms energy: -175.581459 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -29.726 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: 2 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -394.090389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.090389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.090389 (E_RNA) where: Base-Base interactions energy: -242.516 where: short stacking energy: -127.613 Base-Backbone interact. energy: -0.310 local terms energy: -151.263778 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -28.001 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -321.034209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.034209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.034209 (E_RNA) where: Base-Base interactions energy: -178.194 where: short stacking energy: -97.402 Base-Backbone interact. energy: -1.582 local terms energy: -141.258785 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -157.938855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.938855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.938855 (E_RNA) where: Base-Base interactions energy: -47.565 where: short stacking energy: -43.705 Base-Backbone interact. energy: -0.354 local terms energy: -110.019337 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: 2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -166.425128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.425128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.425128 (E_RNA) where: Base-Base interactions energy: -74.909 where: short stacking energy: -70.430 Base-Backbone interact. energy: 2.297 local terms energy: -93.812734 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: 0.130 tors. eta vs tors. theta energy: 3.851 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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -662.184102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.184102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.184102 (E_RNA) where: Base-Base interactions energy: -458.352 where: short stacking energy: -204.264 Base-Backbone interact. energy: -1.295 local terms energy: -202.537695 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -599.613949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613949 (E_RNA) where: Base-Base interactions energy: -396.979 where: short stacking energy: -174.891 Base-Backbone interact. energy: -1.659 local terms energy: -200.976533 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -537.889868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.889868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.889868 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -147.134 Base-Backbone interact. energy: -1.874 local terms energy: -178.318264 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -33.457 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: 5 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -504.747792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.747792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.747792 (E_RNA) where: Base-Base interactions energy: -342.670 where: short stacking energy: -138.053 Base-Backbone interact. energy: 0.384 local terms energy: -162.462213 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -381.660942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.660942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.660942 (E_RNA) where: Base-Base interactions energy: -224.204 where: short stacking energy: -98.898 Base-Backbone interact. energy: -0.679 local terms energy: -156.777885 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -326.251353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.251353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.251353 (E_RNA) where: Base-Base interactions energy: -207.897 where: short stacking energy: -99.826 Base-Backbone interact. energy: 1.203 local terms energy: -119.556600 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -167.213434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.213434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.213434 (E_RNA) where: Base-Base interactions energy: -55.297 where: short stacking energy: -41.969 Base-Backbone interact. energy: -1.218 local terms energy: -110.698714 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: 5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -171.423009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.423009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.423009 (E_RNA) where: Base-Base interactions energy: -63.068 where: short stacking energy: -60.672 Base-Backbone interact. energy: -0.142 local terms energy: -108.213071 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: 1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -657.651250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.651250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.651250 (E_RNA) where: Base-Base interactions energy: -452.195 where: short stacking energy: -186.183 Base-Backbone interact. energy: -0.486 local terms energy: -204.969461 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -581.256699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.256699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.256699 (E_RNA) where: Base-Base interactions energy: -390.320 where: short stacking energy: -155.455 Base-Backbone interact. energy: -1.454 local terms energy: -189.482399 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -544.056531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.056531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.056531 (E_RNA) where: Base-Base interactions energy: -371.565 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.438 local terms energy: -172.053920 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -44.249 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: 5 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -512.710418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.710418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.710418 (E_RNA) where: Base-Base interactions energy: -351.830 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.934 local terms energy: -159.945752 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -388.039592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.039592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.039592 (E_RNA) where: Base-Base interactions energy: -240.310 where: short stacking energy: -123.696 Base-Backbone interact. energy: -1.281 local terms energy: -146.448748 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -337.096162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.096162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.096162 (E_RNA) where: Base-Base interactions energy: -192.713 where: short stacking energy: -88.590 Base-Backbone interact. energy: -1.062 local terms energy: -143.321145 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -17.245 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: 349 Temperature: 1.285714 Total energy: -188.113839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.113839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.113839 (E_RNA) where: Base-Base interactions energy: -69.191 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.634 local terms energy: -118.289583 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -160.977261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.977261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.977261 (E_RNA) where: Base-Base interactions energy: -38.886 where: short stacking energy: -26.150 Base-Backbone interact. energy: -0.312 local terms energy: -121.778594 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: 9.014 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -657.207014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.207014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.207014 (E_RNA) where: Base-Base interactions energy: -452.836 where: short stacking energy: -191.355 Base-Backbone interact. energy: -0.666 local terms energy: -203.705167 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -588.964424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.964424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.964424 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.614 local terms energy: -191.291078 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -498.198463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.198463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.198463 (E_RNA) where: Base-Base interactions energy: -324.369 where: short stacking energy: -134.357 Base-Backbone interact. energy: -1.670 local terms energy: -172.159249 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -36.099 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: 1 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -517.971988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.971988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.971988 (E_RNA) where: Base-Base interactions energy: -351.729 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.962 local terms energy: -165.281473 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -369.136609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.136609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.136609 (E_RNA) where: Base-Base interactions energy: -226.096 where: short stacking energy: -110.758 Base-Backbone interact. energy: -1.332 local terms energy: -141.708402 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -310.725247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.725247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.725247 (E_RNA) where: Base-Base interactions energy: -191.861 where: short stacking energy: -76.480 Base-Backbone interact. energy: 0.136 local terms energy: -119.000210 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -193.913250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.913250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.913250 (E_RNA) where: Base-Base interactions energy: -71.540 where: short stacking energy: -65.173 Base-Backbone interact. energy: 0.761 local terms energy: -123.133967 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -194.749365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.749365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.749365 (E_RNA) where: Base-Base interactions energy: -89.389 where: short stacking energy: -61.847 Base-Backbone interact. energy: -1.231 local terms energy: -104.129574 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: 4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -653.049273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.049273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.049273 (E_RNA) where: Base-Base interactions energy: -456.067 where: short stacking energy: -189.605 Base-Backbone interact. energy: -0.769 local terms energy: -196.213873 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -572.772870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.772870 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -167.331 Base-Backbone interact. energy: -1.580 local terms energy: -179.091270 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -543.503836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.503836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503836 (E_RNA) where: Base-Base interactions energy: -347.026 where: short stacking energy: -154.350 Base-Backbone interact. energy: 1.166 local terms energy: -197.643327 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -39.995 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -462.630293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.630293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.630293 (E_RNA) where: Base-Base interactions energy: -293.781 where: short stacking energy: -122.207 Base-Backbone interact. energy: 1.052 local terms energy: -169.900803 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -25.610 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: 2 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -381.214614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.214614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.214614 (E_RNA) where: Base-Base interactions energy: -256.274 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.768 local terms energy: -124.172273 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -20.580 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: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -321.912516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.912516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.912516 (E_RNA) where: Base-Base interactions energy: -186.951 where: short stacking energy: -91.680 Base-Backbone interact. energy: 0.278 local terms energy: -135.238991 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.821 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: 7 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -198.872147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.872147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.872147 (E_RNA) where: Base-Base interactions energy: -55.925 where: short stacking energy: -53.638 Base-Backbone interact. energy: -2.214 local terms energy: -140.733334 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -164.481651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.481651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.481651 (E_RNA) where: Base-Base interactions energy: -62.644 where: short stacking energy: -61.490 Base-Backbone interact. energy: -0.552 local terms energy: -101.286058 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: 5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -657.449053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.449053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.449053 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -197.285 Base-Backbone interact. energy: -0.478 local terms energy: -212.645876 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -52.837 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: 352 Temperature: 0.964286 Total energy: -581.949602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.949602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949602 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -188.370 Base-Backbone interact. energy: -1.209 local terms energy: -178.528882 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -46.328 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -528.028898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.028898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.028898 (E_RNA) where: Base-Base interactions energy: -357.670 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.004 local terms energy: -170.355220 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -456.200498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.200498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.200498 (E_RNA) where: Base-Base interactions energy: -287.080 where: short stacking energy: -121.252 Base-Backbone interact. energy: -2.111 local terms energy: -167.009780 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -24.066 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: 2 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -412.400956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.400956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.400956 (E_RNA) where: Base-Base interactions energy: -249.081 where: short stacking energy: -123.745 Base-Backbone interact. energy: -1.016 local terms energy: -162.304400 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -32.252 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: 8 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -337.359881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.359881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.359881 (E_RNA) where: Base-Base interactions energy: -213.422 where: short stacking energy: -95.199 Base-Backbone interact. energy: -0.832 local terms energy: -123.105556 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -14.018 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: 7 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -175.833106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.833106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.833106 (E_RNA) where: Base-Base interactions energy: -69.118 where: short stacking energy: -60.234 Base-Backbone interact. energy: -1.280 local terms energy: -105.434250 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: 3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -155.730174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.730174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.730174 (E_RNA) where: Base-Base interactions energy: -47.939 where: short stacking energy: -42.548 Base-Backbone interact. energy: 1.072 local terms energy: -108.862909 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: 12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -666.212893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.212893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.212893 (E_RNA) where: Base-Base interactions energy: -461.007 where: short stacking energy: -206.041 Base-Backbone interact. energy: -0.529 local terms energy: -204.676831 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -53.692 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: 3 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -592.860843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860843 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -171.605 Base-Backbone interact. energy: -1.201 local terms energy: -182.796036 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -552.447702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.447702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.447702 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -154.164 Base-Backbone interact. energy: 0.609 local terms energy: -188.342448 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -40.009 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: 1 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -476.826574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.826574 (E_RNA) where: Base-Base interactions energy: -312.580 where: short stacking energy: -128.774 Base-Backbone interact. energy: -1.717 local terms energy: -162.530005 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -29.094 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: 2 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -399.876417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.876417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.876417 (E_RNA) where: Base-Base interactions energy: -247.302 where: short stacking energy: -114.766 Base-Backbone interact. energy: 0.393 local terms energy: -152.967342 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -316.238053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.238053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.238053 (E_RNA) where: Base-Base interactions energy: -184.073 where: short stacking energy: -97.704 Base-Backbone interact. energy: -0.333 local terms energy: -131.831588 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -11.394 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: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -180.765847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.765847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.765847 (E_RNA) where: Base-Base interactions energy: -65.299 where: short stacking energy: -58.987 Base-Backbone interact. energy: -0.326 local terms energy: -115.140628 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: 10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -165.310809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.310809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.310809 (E_RNA) where: Base-Base interactions energy: -62.065 where: short stacking energy: -45.186 Base-Backbone interact. energy: -1.371 local terms energy: -101.875312 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: 7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -646.153963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.153963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.153963 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -194.296 Base-Backbone interact. energy: -0.540 local terms energy: -200.816437 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -584.715380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.715380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715380 (E_RNA) where: Base-Base interactions energy: -395.370 where: short stacking energy: -169.174 Base-Backbone interact. energy: -1.235 local terms energy: -188.109897 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -536.231712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.231712 (E_RNA) where: Base-Base interactions energy: -365.329 where: short stacking energy: -162.984 Base-Backbone interact. energy: -1.139 local terms energy: -169.763678 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -498.414222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.414222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.414222 (E_RNA) where: Base-Base interactions energy: -323.655 where: short stacking energy: -145.794 Base-Backbone interact. energy: 0.098 local terms energy: -174.857430 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -395.605801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.605801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.605801 (E_RNA) where: Base-Base interactions energy: -256.406 where: short stacking energy: -122.716 Base-Backbone interact. energy: 0.240 local terms energy: -139.440167 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -28.557 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: 8 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -325.086160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.086160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.086160 (E_RNA) where: Base-Base interactions energy: -184.276 where: short stacking energy: -80.136 Base-Backbone interact. energy: -1.334 local terms energy: -139.476267 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -3.398 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: 7 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -178.692372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.692372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.692372 (E_RNA) where: Base-Base interactions energy: -66.907 where: short stacking energy: -52.137 Base-Backbone interact. energy: -0.594 local terms energy: -111.190594 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -196.395522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.395522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.395522 (E_RNA) where: Base-Base interactions energy: -78.510 where: short stacking energy: -62.577 Base-Backbone interact. energy: -0.652 local terms energy: -117.232892 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -648.207609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.207609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.207609 (E_RNA) where: Base-Base interactions energy: -442.703 where: short stacking energy: -193.607 Base-Backbone interact. energy: -0.398 local terms energy: -205.106205 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -597.130663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130663 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -162.325 Base-Backbone interact. energy: 0.366 local terms energy: -195.369885 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -555.775888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.775888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.775888 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -174.421 Base-Backbone interact. energy: -2.276 local terms energy: -178.702634 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -40.246 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: 355 Temperature: 1.092857 Total energy: -484.396576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.396576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.396576 (E_RNA) where: Base-Base interactions energy: -313.887 where: short stacking energy: -139.025 Base-Backbone interact. energy: 0.091 local terms energy: -170.600601 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -31.063 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: 2 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -359.231241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.231241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.231241 (E_RNA) where: Base-Base interactions energy: -205.895 where: short stacking energy: -112.057 Base-Backbone interact. energy: 0.052 local terms energy: -153.388296 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -336.524380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.524380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.524380 (E_RNA) where: Base-Base interactions energy: -194.700 where: short stacking energy: -91.298 Base-Backbone interact. energy: 3.373 local terms energy: -145.196737 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -173.174883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.174883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.174883 (E_RNA) where: Base-Base interactions energy: -51.396 where: short stacking energy: -50.981 Base-Backbone interact. energy: -0.526 local terms energy: -121.252885 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -18.039 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -201.008390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.008390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.008390 (E_RNA) where: Base-Base interactions energy: -80.092 where: short stacking energy: -47.497 Base-Backbone interact. energy: 1.023 local terms energy: -121.939115 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -653.866535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.866535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.866535 (E_RNA) where: Base-Base interactions energy: -451.713 where: short stacking energy: -185.597 Base-Backbone interact. energy: -0.562 local terms energy: -201.591703 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -47.927 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: 3 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -593.645930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.645930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.645930 (E_RNA) where: Base-Base interactions energy: -400.860 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.336 local terms energy: -192.449650 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -47.397 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: 5 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -556.176719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.176719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.176719 (E_RNA) where: Base-Base interactions energy: -373.978 where: short stacking energy: -168.471 Base-Backbone interact. energy: -1.741 local terms energy: -180.457655 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -42.851 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: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -485.979482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.979482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979482 (E_RNA) where: Base-Base interactions energy: -311.910 where: short stacking energy: -143.759 Base-Backbone interact. energy: -1.121 local terms energy: -172.948512 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -338.495136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.495136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.495136 (E_RNA) where: Base-Base interactions energy: -196.991 where: short stacking energy: -112.658 Base-Backbone interact. energy: 1.285 local terms energy: -142.789309 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -16.022 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: 8 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -330.761575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.761575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.761575 (E_RNA) where: Base-Base interactions energy: -194.049 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.928 local terms energy: -135.784191 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -181.556393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.556393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.556393 (E_RNA) where: Base-Base interactions energy: -89.143 where: short stacking energy: -53.119 Base-Backbone interact. energy: 1.561 local terms energy: -93.974499 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -164.604620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.604620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.604620 (E_RNA) where: Base-Base interactions energy: -50.441 where: short stacking energy: -38.482 Base-Backbone interact. energy: -1.273 local terms energy: -112.889926 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: 5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -672.670202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.670202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.670202 (E_RNA) where: Base-Base interactions energy: -468.301 where: short stacking energy: -200.274 Base-Backbone interact. energy: -0.171 local terms energy: -204.198920 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -54.358 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: 5 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -579.029199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029199 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.813 local terms energy: -193.366215 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -577.539514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.539514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.539514 (E_RNA) where: Base-Base interactions energy: -403.417 where: short stacking energy: -154.291 Base-Backbone interact. energy: -1.377 local terms energy: -172.746067 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -39.394 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: 1 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -469.647587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.647587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.647587 (E_RNA) where: Base-Base interactions energy: -306.387 where: short stacking energy: -140.264 Base-Backbone interact. energy: -2.439 local terms energy: -160.821358 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -378.593858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.593858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.593858 (E_RNA) where: Base-Base interactions energy: -223.532 where: short stacking energy: -114.251 Base-Backbone interact. energy: -1.374 local terms energy: -153.688413 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -24.982 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: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -302.768639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.768639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.768639 (E_RNA) where: Base-Base interactions energy: -174.527 where: short stacking energy: -73.133 Base-Backbone interact. energy: -1.308 local terms energy: -126.932988 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -26.358 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: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -227.002099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.002099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.002099 (E_RNA) where: Base-Base interactions energy: -113.190 where: short stacking energy: -64.429 Base-Backbone interact. energy: 3.092 local terms energy: -116.904175 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -157.307041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.307041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.307041 (E_RNA) where: Base-Base interactions energy: -65.299 where: short stacking energy: -38.278 Base-Backbone interact. energy: 2.336 local terms energy: -94.344222 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: 14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -661.321633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.321633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.321633 (E_RNA) where: Base-Base interactions energy: -456.055 where: short stacking energy: -185.979 Base-Backbone interact. energy: -1.080 local terms energy: -204.186495 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -563.428158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.428158 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -158.513 Base-Backbone interact. energy: 0.118 local terms energy: -191.379141 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -594.764242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.764242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.764242 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -174.663 Base-Backbone interact. energy: -1.444 local terms energy: -175.589162 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -481.930907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.930907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.930907 (E_RNA) where: Base-Base interactions energy: -311.633 where: short stacking energy: -131.889 Base-Backbone interact. energy: 4.903 local terms energy: -175.200977 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -366.986752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.986752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.986752 (E_RNA) where: Base-Base interactions energy: -225.852 where: short stacking energy: -110.030 Base-Backbone interact. energy: 0.064 local terms energy: -141.199334 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -300.512825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.512825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.512825 (E_RNA) where: Base-Base interactions energy: -181.996 where: short stacking energy: -89.027 Base-Backbone interact. energy: 0.077 local terms energy: -118.593777 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -15.053 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: 4 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -197.640642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.640642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.640642 (E_RNA) where: Base-Base interactions energy: -89.484 where: short stacking energy: -53.057 Base-Backbone interact. energy: -0.017 local terms energy: -108.139607 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -18.410 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: 358 Temperature: 1.350000 Total energy: -160.144392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.144392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.144392 (E_RNA) where: Base-Base interactions energy: -63.440 where: short stacking energy: -53.561 Base-Backbone interact. energy: 1.282 local terms energy: -97.986636 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: 8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -658.294511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.294511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.294511 (E_RNA) where: Base-Base interactions energy: -456.756 where: short stacking energy: -188.410 Base-Backbone interact. energy: -0.568 local terms energy: -200.970280 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -585.601877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.601877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601877 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.640 local terms energy: -180.405944 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -543.878527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.878527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.878527 (E_RNA) where: Base-Base interactions energy: -369.009 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.421 local terms energy: -174.448764 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -507.443730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.443730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.443730 (E_RNA) where: Base-Base interactions energy: -346.675 where: short stacking energy: -137.861 Base-Backbone interact. energy: 0.624 local terms energy: -161.392681 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -374.574256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.574256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.574256 (E_RNA) where: Base-Base interactions energy: -222.024 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.331 local terms energy: -152.219154 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -323.595994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.595994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.595994 (E_RNA) where: Base-Base interactions energy: -193.951 where: short stacking energy: -89.072 Base-Backbone interact. energy: 4.895 local terms energy: -134.539965 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -178.468083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.468083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.468083 (E_RNA) where: Base-Base interactions energy: -69.326 where: short stacking energy: -61.144 Base-Backbone interact. energy: -3.039 local terms energy: -106.103032 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: 7.836 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -158.920153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.920153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.920153 (E_RNA) where: Base-Base interactions energy: -61.688 where: short stacking energy: -58.422 Base-Backbone interact. energy: 1.203 local terms energy: -98.435503 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -654.598314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.598314 (E_RNA) where: Base-Base interactions energy: -452.227 where: short stacking energy: -192.275 Base-Backbone interact. energy: -0.576 local terms energy: -201.795325 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -615.150871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.150871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150871 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -179.988 Base-Backbone interact. energy: -0.969 local terms energy: -181.537173 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -545.371074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.371074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371074 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.395 local terms energy: -178.702873 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -35.164 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -478.162463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.162463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.162463 (E_RNA) where: Base-Base interactions energy: -315.209 where: short stacking energy: -124.317 Base-Backbone interact. energy: -0.501 local terms energy: -162.452078 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -343.226250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.226250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.226250 (E_RNA) where: Base-Base interactions energy: -197.959 where: short stacking energy: -103.970 Base-Backbone interact. energy: 0.384 local terms energy: -145.651378 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -20.702 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: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -351.858157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.858157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.858157 (E_RNA) where: Base-Base interactions energy: -209.342 where: short stacking energy: -108.991 Base-Backbone interact. energy: 0.015 local terms energy: -142.530496 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -195.111540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.111540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.111540 (E_RNA) where: Base-Base interactions energy: -72.230 where: short stacking energy: -67.239 Base-Backbone interact. energy: 2.004 local terms energy: -124.885613 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -17.048 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -154.721727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.721727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.721727 (E_RNA) where: Base-Base interactions energy: -49.411 where: short stacking energy: -27.864 Base-Backbone interact. energy: 1.704 local terms energy: -107.015026 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: 5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -657.825341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.825341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.825341 (E_RNA) where: Base-Base interactions energy: -447.192 where: short stacking energy: -195.519 Base-Backbone interact. energy: -0.260 local terms energy: -210.373275 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -606.918738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.918738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918738 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.523 local terms energy: -184.405158 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -539.794638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.794638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.794638 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -159.707 Base-Backbone interact. energy: 1.209 local terms energy: -173.926549 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -43.183 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: 1 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -475.978231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.978231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.978231 (E_RNA) where: Base-Base interactions energy: -318.728 where: short stacking energy: -133.545 Base-Backbone interact. energy: 0.114 local terms energy: -157.364262 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -340.317715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.317715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.317715 (E_RNA) where: Base-Base interactions energy: -201.253 where: short stacking energy: -103.352 Base-Backbone interact. energy: -0.656 local terms energy: -138.408835 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -365.393494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.393494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.393494 (E_RNA) where: Base-Base interactions energy: -212.901 where: short stacking energy: -117.538 Base-Backbone interact. energy: 0.645 local terms energy: -153.137526 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -175.023322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.023322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.023322 (E_RNA) where: Base-Base interactions energy: -61.525 where: short stacking energy: -61.925 Base-Backbone interact. energy: -0.310 local terms energy: -113.188326 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -14.257 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: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -145.234589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.234589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.234589 (E_RNA) where: Base-Base interactions energy: -47.863 where: short stacking energy: -41.597 Base-Backbone interact. energy: 0.612 local terms energy: -97.983068 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: 13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -668.026975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.026975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.026975 (E_RNA) where: Base-Base interactions energy: -463.755 where: short stacking energy: -199.752 Base-Backbone interact. energy: 0.220 local terms energy: -204.491728 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -596.738022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738022 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.213 local terms energy: -186.236587 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -530.858569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.858569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.858569 (E_RNA) where: Base-Base interactions energy: -356.662 where: short stacking energy: -162.507 Base-Backbone interact. energy: -1.400 local terms energy: -172.796388 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -39.503 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: 1 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -485.599443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.599443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.599443 (E_RNA) where: Base-Base interactions energy: -326.319 where: short stacking energy: -131.656 Base-Backbone interact. energy: 0.354 local terms energy: -159.634801 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -341.559224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.559224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.559224 (E_RNA) where: Base-Base interactions energy: -204.736 where: short stacking energy: -99.857 Base-Backbone interact. energy: 0.605 local terms energy: -137.428614 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -322.951155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.951155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.951155 (E_RNA) where: Base-Base interactions energy: -176.840 where: short stacking energy: -91.083 Base-Backbone interact. energy: 3.898 local terms energy: -150.008299 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -180.976899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.976899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.976899 (E_RNA) where: Base-Base interactions energy: -63.550 where: short stacking energy: -45.864 Base-Backbone interact. energy: -0.714 local terms energy: -116.712721 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -157.216798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.216798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.216798 (E_RNA) where: Base-Base interactions energy: -58.968 where: short stacking energy: -48.382 Base-Backbone interact. energy: 1.117 local terms energy: -99.365828 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: 6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -662.612796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.612796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.612796 (E_RNA) where: Base-Base interactions energy: -453.725 where: short stacking energy: -204.918 Base-Backbone interact. energy: -0.006 local terms energy: -208.881814 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -54.221 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: 3 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -584.541521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.541521 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -165.996 Base-Backbone interact. energy: 0.220 local terms energy: -179.621812 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -524.695560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.695560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.695560 (E_RNA) where: Base-Base interactions energy: -346.301 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.537 local terms energy: -177.857927 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -488.366898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.366898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.366898 (E_RNA) where: Base-Base interactions energy: -329.382 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.828 local terms energy: -158.157348 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -402.077167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.077167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.077167 (E_RNA) where: Base-Base interactions energy: -237.498 where: short stacking energy: -137.496 Base-Backbone interact. energy: -0.071 local terms energy: -164.507861 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -27.910 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: 2 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -354.741345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.741345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.741345 (E_RNA) where: Base-Base interactions energy: -214.905 where: short stacking energy: -107.150 Base-Backbone interact. energy: -0.264 local terms energy: -139.572130 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -155.618055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.618055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.618055 (E_RNA) where: Base-Base interactions energy: -48.695 where: short stacking energy: -33.621 Base-Backbone interact. energy: -0.848 local terms energy: -106.075361 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: 12.753 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: 363 Temperature: 1.350000 Total energy: -166.124473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.124473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.124473 (E_RNA) where: Base-Base interactions energy: -63.051 where: short stacking energy: -56.838 Base-Backbone interact. energy: -1.129 local terms energy: -101.944915 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: 4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -647.683634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.683634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.683634 (E_RNA) where: Base-Base interactions energy: -444.612 where: short stacking energy: -183.286 Base-Backbone interact. energy: -0.527 local terms energy: -202.544382 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -581.576824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.576824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576824 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.093 local terms energy: -173.129543 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -47.252 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: 5 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -541.871534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.871534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.871534 (E_RNA) where: Base-Base interactions energy: -363.679 where: short stacking energy: -159.797 Base-Backbone interact. energy: -1.156 local terms energy: -177.036611 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -472.332477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.332477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332477 (E_RNA) where: Base-Base interactions energy: -302.860 where: short stacking energy: -133.103 Base-Backbone interact. energy: -0.139 local terms energy: -169.333849 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -28.531 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: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -366.503840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.503840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.503840 (E_RNA) where: Base-Base interactions energy: -222.782 where: short stacking energy: -103.163 Base-Backbone interact. energy: 1.546 local terms energy: -145.267241 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -10.508 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: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -327.307939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.307939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.307939 (E_RNA) where: Base-Base interactions energy: -183.255 where: short stacking energy: -89.767 Base-Backbone interact. energy: -0.302 local terms energy: -143.751292 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -23.330 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: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -181.053640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.053640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.053640 (E_RNA) where: Base-Base interactions energy: -75.058 where: short stacking energy: -61.163 Base-Backbone interact. energy: 1.757 local terms energy: -107.752195 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -160.953430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.953430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.953430 (E_RNA) where: Base-Base interactions energy: -57.082 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.680 local terms energy: -103.191680 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: 4.028 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -659.805543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.805543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.805543 (E_RNA) where: Base-Base interactions energy: -449.016 where: short stacking energy: -192.981 Base-Backbone interact. energy: -0.233 local terms energy: -210.557129 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -597.407327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407327 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.532 local terms energy: -192.959808 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -44.516 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: 365 Temperature: 1.028571 Total energy: -551.376494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.376494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.376494 (E_RNA) where: Base-Base interactions energy: -361.915 where: short stacking energy: -165.093 Base-Backbone interact. energy: -1.817 local terms energy: -187.644705 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -490.109588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.109588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.109588 (E_RNA) where: Base-Base interactions energy: -320.490 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.954 local terms energy: -168.665503 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -371.052891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.052891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.052891 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -128.075 Base-Backbone interact. energy: -1.220 local terms energy: -139.191959 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -337.766064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.766064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.766064 (E_RNA) where: Base-Base interactions energy: -195.215 where: short stacking energy: -93.240 Base-Backbone interact. energy: 0.578 local terms energy: -143.128824 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -181.425202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.425202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.425202 (E_RNA) where: Base-Base interactions energy: -60.994 where: short stacking energy: -55.230 Base-Backbone interact. energy: -0.769 local terms energy: -119.662295 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -1.773 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -196.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.854209 (E_RNA) where: Base-Base interactions energy: -79.891 where: short stacking energy: -74.747 Base-Backbone interact. energy: 1.130 local terms energy: -118.093857 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -678.580770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.580770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.580770 (E_RNA) where: Base-Base interactions energy: -471.834 where: short stacking energy: -195.266 Base-Backbone interact. energy: 0.047 local terms energy: -206.793299 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -620.609525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.609525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.609525 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -172.878 Base-Backbone interact. energy: -1.064 local terms energy: -178.939271 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -555.856936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.856936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.856936 (E_RNA) where: Base-Base interactions energy: -352.414 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.902 local terms energy: -202.541104 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -478.613057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.613057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613057 (E_RNA) where: Base-Base interactions energy: -298.255 where: short stacking energy: -148.734 Base-Backbone interact. energy: -1.149 local terms energy: -179.209574 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -28.623 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: 8 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -344.964317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.964317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.964317 (E_RNA) where: Base-Base interactions energy: -203.301 where: short stacking energy: -97.010 Base-Backbone interact. energy: 0.261 local terms energy: -141.923694 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -25.965 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: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -324.541522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.541522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.541522 (E_RNA) where: Base-Base interactions energy: -198.681 where: short stacking energy: -94.800 Base-Backbone interact. energy: 0.342 local terms energy: -126.202679 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -205.868135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.868135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.868135 (E_RNA) where: Base-Base interactions energy: -88.380 where: short stacking energy: -64.019 Base-Backbone interact. energy: -0.473 local terms energy: -117.015667 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -157.551724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.551724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.551724 (E_RNA) where: Base-Base interactions energy: -56.150 where: short stacking energy: -50.566 Base-Backbone interact. energy: 1.687 local terms energy: -103.088537 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: 6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -655.109615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.109615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.109615 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -183.131 Base-Backbone interact. energy: -0.560 local terms energy: -213.096041 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -622.149520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.149520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.149520 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -177.674 Base-Backbone interact. energy: 1.399 local terms energy: -184.785897 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -549.949991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.949991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949991 (E_RNA) where: Base-Base interactions energy: -362.482 where: short stacking energy: -161.941 Base-Backbone interact. energy: -1.339 local terms energy: -186.128488 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -44.310 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -476.596979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.596979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.596979 (E_RNA) where: Base-Base interactions energy: -308.498 where: short stacking energy: -126.660 Base-Backbone interact. energy: 0.415 local terms energy: -168.514107 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -353.467876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.467876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.467876 (E_RNA) where: Base-Base interactions energy: -223.794 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.833 local terms energy: -128.840591 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -368.325950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.325950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.325950 (E_RNA) where: Base-Base interactions energy: -239.440 where: short stacking energy: -98.606 Base-Backbone interact. energy: 0.860 local terms energy: -129.746116 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -17.606 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: 7 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -188.605936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.605936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.605936 (E_RNA) where: Base-Base interactions energy: -60.887 where: short stacking energy: -52.036 Base-Backbone interact. energy: -0.984 local terms energy: -126.734485 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: 0.375 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: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -171.950318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.950318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.950318 (E_RNA) where: Base-Base interactions energy: -63.749 where: short stacking energy: -48.104 Base-Backbone interact. energy: 1.287 local terms energy: -109.488550 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: 8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -650.750582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.750582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.750582 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -191.340 Base-Backbone interact. energy: -0.554 local terms energy: -201.960047 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -49.897 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: 3 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -613.562058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.562058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.562058 (E_RNA) where: Base-Base interactions energy: -439.309 where: short stacking energy: -175.117 Base-Backbone interact. energy: 1.696 local terms energy: -175.949232 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -577.618899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618899 (E_RNA) where: Base-Base interactions energy: -380.427 where: short stacking energy: -175.579 Base-Backbone interact. energy: -1.203 local terms energy: -195.988208 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -476.213968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.213968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.213968 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -139.675 Base-Backbone interact. energy: 1.715 local terms energy: -167.422281 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -346.430128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.430128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.430128 (E_RNA) where: Base-Base interactions energy: -199.456 where: short stacking energy: -84.062 Base-Backbone interact. energy: -0.908 local terms energy: -146.065576 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -6.560 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -359.004085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.004085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.004085 (E_RNA) where: Base-Base interactions energy: -224.005 where: short stacking energy: -108.566 Base-Backbone interact. energy: 5.380 local terms energy: -140.378948 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -23.337 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: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -182.881139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.881139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.881139 (E_RNA) where: Base-Base interactions energy: -59.720 where: short stacking energy: -50.135 Base-Backbone interact. energy: -1.109 local terms energy: -122.052351 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -185.663968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.663968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.663968 (E_RNA) where: Base-Base interactions energy: -87.255 where: short stacking energy: -58.339 Base-Backbone interact. energy: -0.726 local terms energy: -97.682660 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -10.545 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -659.349382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.349382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.349382 (E_RNA) where: Base-Base interactions energy: -451.703 where: short stacking energy: -193.830 Base-Backbone interact. energy: 1.207 local terms energy: -208.853139 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -621.823979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.823979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.823979 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -167.822 Base-Backbone interact. energy: -2.187 local terms energy: -184.288974 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -46.625 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: 5 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -571.149435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149435 (E_RNA) where: Base-Base interactions energy: -385.736 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.582 local terms energy: -184.831604 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -47.778 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: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -473.542067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.542067 (E_RNA) where: Base-Base interactions energy: -304.763 where: short stacking energy: -119.674 Base-Backbone interact. energy: -0.286 local terms energy: -168.492621 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -359.648924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.648924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.648924 (E_RNA) where: Base-Base interactions energy: -213.675 where: short stacking energy: -106.180 Base-Backbone interact. energy: -0.874 local terms energy: -145.100400 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -15.573 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: 2 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -360.778579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.778579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.778579 (E_RNA) where: Base-Base interactions energy: -220.089 where: short stacking energy: -109.766 Base-Backbone interact. energy: 0.481 local terms energy: -141.170396 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -176.974484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.974484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.974484 (E_RNA) where: Base-Base interactions energy: -61.047 where: short stacking energy: -58.631 Base-Backbone interact. energy: 0.115 local terms energy: -116.043032 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -17.617 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -182.755676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.755676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.755676 (E_RNA) where: Base-Base interactions energy: -75.838 where: short stacking energy: -50.590 Base-Backbone interact. energy: -1.501 local terms energy: -105.416697 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: 3.692 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -651.161450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.161450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.161450 (E_RNA) where: Base-Base interactions energy: -443.048 where: short stacking energy: -183.761 Base-Backbone interact. energy: -1.607 local terms energy: -206.506099 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.334 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: 3 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -610.085722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.085722 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.914 local terms energy: -174.801851 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -44.600 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: 5 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -559.178763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.178763 (E_RNA) where: Base-Base interactions energy: -368.341 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.555 local terms energy: -190.282670 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -43.099 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: 1 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -465.773996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.773996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.773996 (E_RNA) where: Base-Base interactions energy: -309.037 where: short stacking energy: -138.937 Base-Backbone interact. energy: -1.206 local terms energy: -155.530724 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -379.156325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.156325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.156325 (E_RNA) where: Base-Base interactions energy: -232.003 where: short stacking energy: -116.779 Base-Backbone interact. energy: 0.133 local terms energy: -147.286509 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -21.168 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -344.912657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.912657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.912657 (E_RNA) where: Base-Base interactions energy: -194.849 where: short stacking energy: -98.030 Base-Backbone interact. energy: 0.910 local terms energy: -150.973383 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -17.808 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: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -169.088723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.088723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.088723 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -41.131 Base-Backbone interact. energy: -1.219 local terms energy: -118.633241 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -13.151 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -149.543454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.543454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.543454 (E_RNA) where: Base-Base interactions energy: -51.926 where: short stacking energy: -39.785 Base-Backbone interact. energy: -0.399 local terms energy: -97.218683 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: 7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -655.961639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.961639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.961639 (E_RNA) where: Base-Base interactions energy: -452.874 where: short stacking energy: -190.545 Base-Backbone interact. energy: -0.977 local terms energy: -202.111018 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -53.750 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: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -607.661552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.661552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.661552 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -180.954 Base-Backbone interact. energy: 0.285 local terms energy: -171.721587 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -551.934604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934604 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -156.699 Base-Backbone interact. energy: -1.595 local terms energy: -174.350010 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -446.664811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.664811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.664811 (E_RNA) where: Base-Base interactions energy: -288.372 where: short stacking energy: -123.971 Base-Backbone interact. energy: -3.163 local terms energy: -155.129957 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -393.531917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.531917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.531917 (E_RNA) where: Base-Base interactions energy: -242.133 where: short stacking energy: -118.232 Base-Backbone interact. energy: 0.008 local terms energy: -151.406709 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -342.399800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.399800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.399800 (E_RNA) where: Base-Base interactions energy: -208.061 where: short stacking energy: -97.950 Base-Backbone interact. energy: -1.165 local terms energy: -133.173737 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -220.547677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.547677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.547677 (E_RNA) where: Base-Base interactions energy: -96.491 where: short stacking energy: -61.629 Base-Backbone interact. energy: -0.992 local terms energy: -123.064741 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.834 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -153.556948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.556948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.556948 (E_RNA) where: Base-Base interactions energy: -50.686 where: short stacking energy: -47.633 Base-Backbone interact. energy: 1.330 local terms energy: -104.200943 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -19.524 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -645.760662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.760662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.760662 (E_RNA) where: Base-Base interactions energy: -449.547 where: short stacking energy: -190.565 Base-Backbone interact. energy: -0.110 local terms energy: -196.103840 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -601.558681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.558681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558681 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.251 local terms energy: -188.326076 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -542.778258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.778258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.778258 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.838 local terms energy: -179.954113 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -441.753555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.753555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.753555 (E_RNA) where: Base-Base interactions energy: -279.104 where: short stacking energy: -131.531 Base-Backbone interact. energy: -0.309 local terms energy: -162.340836 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -423.525998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.525998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.525998 (E_RNA) where: Base-Base interactions energy: -256.400 where: short stacking energy: -132.500 Base-Backbone interact. energy: -0.734 local terms energy: -166.391199 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -362.559416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.559416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.559416 (E_RNA) where: Base-Base interactions energy: -223.154 where: short stacking energy: -114.576 Base-Backbone interact. energy: -1.779 local terms energy: -137.626652 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -168.702147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.702147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.702147 (E_RNA) where: Base-Base interactions energy: -45.006 where: short stacking energy: -43.651 Base-Backbone interact. energy: -1.238 local terms energy: -122.458733 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: 2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -203.535684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.535684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.535684 (E_RNA) where: Base-Base interactions energy: -100.838 where: short stacking energy: -62.503 Base-Backbone interact. energy: -0.575 local terms energy: -102.122674 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: 7.182 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: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -655.993849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.993849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.993849 (E_RNA) where: Base-Base interactions energy: -454.517 where: short stacking energy: -195.466 Base-Backbone interact. energy: -0.181 local terms energy: -201.295277 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -599.491937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491937 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -169.261 Base-Backbone interact. energy: 0.816 local terms energy: -177.921396 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -542.593858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.593858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593858 (E_RNA) where: Base-Base interactions energy: -364.127 where: short stacking energy: -165.735 Base-Backbone interact. energy: 0.220 local terms energy: -178.686556 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -428.232061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.232061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.232061 (E_RNA) where: Base-Base interactions energy: -278.681 where: short stacking energy: -138.838 Base-Backbone interact. energy: -0.926 local terms energy: -148.624850 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -449.863875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.863875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.863875 (E_RNA) where: Base-Base interactions energy: -287.406 where: short stacking energy: -135.076 Base-Backbone interact. energy: 1.157 local terms energy: -163.614689 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -32.172 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: 2 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -374.822166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.822166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.822166 (E_RNA) where: Base-Base interactions energy: -235.945 where: short stacking energy: -110.378 Base-Backbone interact. energy: -1.150 local terms energy: -137.726555 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -179.010892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.010892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.010892 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -62.768 Base-Backbone interact. energy: -1.175 local terms energy: -114.110492 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -10.061 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: 373 Temperature: 1.350000 Total energy: -208.157531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.157531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.157531 (E_RNA) where: Base-Base interactions energy: -91.556 where: short stacking energy: -55.789 Base-Backbone interact. energy: -0.854 local terms energy: -115.747485 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: 5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -670.775169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.775169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.775169 (E_RNA) where: Base-Base interactions energy: -461.206 where: short stacking energy: -207.478 Base-Backbone interact. energy: -0.799 local terms energy: -208.770064 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -603.981749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.981749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981749 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -173.287 Base-Backbone interact. energy: 1.665 local terms energy: -186.856643 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -47.032 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: 5 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -549.458976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.458976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458976 (E_RNA) where: Base-Base interactions energy: -376.110 where: short stacking energy: -169.082 Base-Backbone interact. energy: -2.298 local terms energy: -171.051553 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -442.469507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.469507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.469507 (E_RNA) where: Base-Base interactions energy: -282.827 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.706 local terms energy: -158.936674 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -414.722629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.722629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.722629 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.764 local terms energy: -150.746673 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -364.108878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.108878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.108878 (E_RNA) where: Base-Base interactions energy: -223.539 where: short stacking energy: -101.971 Base-Backbone interact. energy: -2.152 local terms energy: -138.418192 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -229.773154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.773154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.773154 (E_RNA) where: Base-Base interactions energy: -119.902 where: short stacking energy: -73.323 Base-Backbone interact. energy: -1.140 local terms energy: -108.730704 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -17.789 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: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -149.998262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.998262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.998262 (E_RNA) where: Base-Base interactions energy: -54.787 where: short stacking energy: -44.431 Base-Backbone interact. energy: -0.647 local terms energy: -94.564325 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: 7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -656.658254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.658254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.658254 (E_RNA) where: Base-Base interactions energy: -441.325 where: short stacking energy: -194.086 Base-Backbone interact. energy: -1.259 local terms energy: -214.074105 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -622.107348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.107348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.107348 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -180.878 Base-Backbone interact. energy: -1.123 local terms energy: -181.887032 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -46.718 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: 5 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -569.245616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.245616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.245616 (E_RNA) where: Base-Base interactions energy: -387.829 where: short stacking energy: -178.526 Base-Backbone interact. energy: -1.105 local terms energy: -180.310918 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -434.029061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.029061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.029061 (E_RNA) where: Base-Base interactions energy: -288.279 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.284 local terms energy: -145.465654 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -446.189832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.189832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.189832 (E_RNA) where: Base-Base interactions energy: -291.460 where: short stacking energy: -113.439 Base-Backbone interact. energy: -3.075 local terms energy: -151.654497 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -378.164215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.164215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.164215 (E_RNA) where: Base-Base interactions energy: -249.836 where: short stacking energy: -109.969 Base-Backbone interact. energy: -0.996 local terms energy: -127.332307 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -238.639645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.639645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.639645 (E_RNA) where: Base-Base interactions energy: -107.555 where: short stacking energy: -60.788 Base-Backbone interact. energy: -0.120 local terms energy: -130.964822 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -150.507038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.507038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.507038 (E_RNA) where: Base-Base interactions energy: -40.976 where: short stacking energy: -38.873 Base-Backbone interact. energy: 2.849 local terms energy: -112.380396 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -20.917 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -656.721432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.721432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.721432 (E_RNA) where: Base-Base interactions energy: -465.610 where: short stacking energy: -193.092 Base-Backbone interact. energy: 0.077 local terms energy: -191.188353 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -54.712 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: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -609.902996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.902996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.902996 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -175.872 Base-Backbone interact. energy: 3.915 local terms energy: -184.023705 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -568.726246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.726246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.726246 (E_RNA) where: Base-Base interactions energy: -381.986 where: short stacking energy: -180.407 Base-Backbone interact. energy: -1.574 local terms energy: -185.166195 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -424.197646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.197646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.197646 (E_RNA) where: Base-Base interactions energy: -266.516 where: short stacking energy: -134.865 Base-Backbone interact. energy: 0.508 local terms energy: -158.189480 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -449.797780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.797780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.797780 (E_RNA) where: Base-Base interactions energy: -292.014 where: short stacking energy: -137.567 Base-Backbone interact. energy: 0.051 local terms energy: -157.834323 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -383.577600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.577600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.577600 (E_RNA) where: Base-Base interactions energy: -253.156 where: short stacking energy: -119.258 Base-Backbone interact. energy: 0.142 local terms energy: -130.562928 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -250.712121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.712121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.712121 (E_RNA) where: Base-Base interactions energy: -131.969 where: short stacking energy: -92.386 Base-Backbone interact. energy: -0.171 local terms energy: -118.572470 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -159.215612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.215612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.215612 (E_RNA) where: Base-Base interactions energy: -59.199 where: short stacking energy: -59.017 Base-Backbone interact. energy: -0.608 local terms energy: -99.408743 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: 8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -656.583648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.583648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.583648 (E_RNA) where: Base-Base interactions energy: -460.936 where: short stacking energy: -197.106 Base-Backbone interact. energy: -0.331 local terms energy: -195.316161 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -611.929937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.929937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.929937 (E_RNA) where: Base-Base interactions energy: -432.272 where: short stacking energy: -175.953 Base-Backbone interact. energy: 4.419 local terms energy: -184.076784 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -550.111099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.111099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.111099 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -162.541 Base-Backbone interact. energy: -2.035 local terms energy: -164.982572 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -41.899 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: 1 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -467.869906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.869906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.869906 (E_RNA) where: Base-Base interactions energy: -311.514 where: short stacking energy: -119.832 Base-Backbone interact. energy: 1.289 local terms energy: -157.644537 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -24.619 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -394.817779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.817779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.817779 (E_RNA) where: Base-Base interactions energy: -234.126 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.696 local terms energy: -159.995740 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -18.794 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: 2 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -374.556245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.556245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.556245 (E_RNA) where: Base-Base interactions energy: -237.712 where: short stacking energy: -111.444 Base-Backbone interact. energy: 4.453 local terms energy: -141.297693 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -15.596 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: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -261.694947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.694947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.694947 (E_RNA) where: Base-Base interactions energy: -119.757 where: short stacking energy: -77.933 Base-Backbone interact. energy: -0.615 local terms energy: -141.322850 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -7.937 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -146.714846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.714846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.714846 (E_RNA) where: Base-Base interactions energy: -46.993 where: short stacking energy: -40.999 Base-Backbone interact. energy: -0.854 local terms energy: -98.867653 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: 9.959 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -666.147052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.147052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.147052 (E_RNA) where: Base-Base interactions energy: -470.215 where: short stacking energy: -201.096 Base-Backbone interact. energy: 0.436 local terms energy: -196.367971 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -603.629529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.629529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629529 (E_RNA) where: Base-Base interactions energy: -417.922 where: short stacking energy: -180.939 Base-Backbone interact. energy: -0.958 local terms energy: -184.749724 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -45.065 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: 5 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -536.815925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.815925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.815925 (E_RNA) where: Base-Base interactions energy: -354.237 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.612 local terms energy: -181.966294 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -455.024306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.024306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.024306 (E_RNA) where: Base-Base interactions energy: -322.167 where: short stacking energy: -132.172 Base-Backbone interact. energy: 9.909 local terms energy: -142.766516 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -379.097215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.097215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.097215 (E_RNA) where: Base-Base interactions energy: -230.507 where: short stacking energy: -99.664 Base-Backbone interact. energy: 2.489 local terms energy: -151.078735 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -371.921820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.921820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.921820 (E_RNA) where: Base-Base interactions energy: -243.136 where: short stacking energy: -122.637 Base-Backbone interact. energy: 0.980 local terms energy: -129.765731 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -22.918 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: 4 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -269.417002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.417002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.417002 (E_RNA) where: Base-Base interactions energy: -150.394 where: short stacking energy: -90.371 Base-Backbone interact. energy: 0.458 local terms energy: -119.480968 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -151.629987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.629987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.629987 (E_RNA) where: Base-Base interactions energy: -42.616 where: short stacking energy: -39.084 Base-Backbone interact. energy: 2.022 local terms energy: -111.035764 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: 6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -669.930197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.930197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.930197 (E_RNA) where: Base-Base interactions energy: -461.462 where: short stacking energy: -194.487 Base-Backbone interact. energy: 0.384 local terms energy: -208.851654 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -53.761 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: 3 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -601.717131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.717131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.717131 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -181.596 Base-Backbone interact. energy: -0.462 local terms energy: -179.164795 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.742 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: 5 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -523.714506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.714506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.714506 (E_RNA) where: Base-Base interactions energy: -352.046 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.694 local terms energy: -170.973790 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -427.864254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.864254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.864254 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -102.655 Base-Backbone interact. energy: -0.292 local terms energy: -145.052253 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -350.840658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.840658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.840658 (E_RNA) where: Base-Base interactions energy: -216.177 where: short stacking energy: -107.819 Base-Backbone interact. energy: 1.808 local terms energy: -136.471960 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -385.444872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.444872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.444872 (E_RNA) where: Base-Base interactions energy: -245.941 where: short stacking energy: -123.219 Base-Backbone interact. energy: -0.432 local terms energy: -139.072417 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -293.733885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.733885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.733885 (E_RNA) where: Base-Base interactions energy: -165.757 where: short stacking energy: -89.589 Base-Backbone interact. energy: -0.568 local terms energy: -127.409656 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.885 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: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -158.546384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.546384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.546384 (E_RNA) where: Base-Base interactions energy: -58.171 where: short stacking energy: -54.994 Base-Backbone interact. energy: -0.499 local terms energy: -99.875806 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: 4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -677.517415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.517415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.517415 (E_RNA) where: Base-Base interactions energy: -463.952 where: short stacking energy: -188.872 Base-Backbone interact. energy: -0.252 local terms energy: -213.313611 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -619.767206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.767206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.767206 (E_RNA) where: Base-Base interactions energy: -431.462 where: short stacking energy: -194.018 Base-Backbone interact. energy: -0.610 local terms energy: -187.694521 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -535.702563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.702563 (E_RNA) where: Base-Base interactions energy: -355.276 where: short stacking energy: -154.522 Base-Backbone interact. energy: -1.335 local terms energy: -179.092007 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -46.822 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: 1 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -465.157470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.157470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.157470 (E_RNA) where: Base-Base interactions energy: -298.360 where: short stacking energy: -125.846 Base-Backbone interact. energy: -1.080 local terms energy: -165.717908 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -399.993981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.993981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.993981 (E_RNA) where: Base-Base interactions energy: -259.947 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.869 local terms energy: -139.177778 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -348.760567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.760567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.760567 (E_RNA) where: Base-Base interactions energy: -219.423 where: short stacking energy: -110.833 Base-Backbone interact. energy: 0.240 local terms energy: -129.577735 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -20.914 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: 4 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -266.904072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.904072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.904072 (E_RNA) where: Base-Base interactions energy: -153.393 where: short stacking energy: -84.368 Base-Backbone interact. energy: 1.034 local terms energy: -114.545050 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -151.437945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.437945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.437945 (E_RNA) where: Base-Base interactions energy: -57.356 where: short stacking energy: -38.020 Base-Backbone interact. energy: -1.561 local terms energy: -92.521057 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: 11.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -666.796422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.796422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.796422 (E_RNA) where: Base-Base interactions energy: -461.464 where: short stacking energy: -195.284 Base-Backbone interact. energy: -0.378 local terms energy: -204.954391 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -58.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -618.732763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.732763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.732763 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -191.390 Base-Backbone interact. energy: -1.771 local terms energy: -193.306462 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -544.828732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.828732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.828732 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.539 local terms energy: -180.919266 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -464.296110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.296110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.296110 (E_RNA) where: Base-Base interactions energy: -299.265 where: short stacking energy: -139.052 Base-Backbone interact. energy: -2.415 local terms energy: -162.616564 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -395.613337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.613337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.613337 (E_RNA) where: Base-Base interactions energy: -253.696 where: short stacking energy: -117.124 Base-Backbone interact. energy: -2.008 local terms energy: -139.909976 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -364.562734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.562734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.562734 (E_RNA) where: Base-Base interactions energy: -220.663 where: short stacking energy: -119.797 Base-Backbone interact. energy: 1.549 local terms energy: -145.448367 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -14.111 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: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -280.982618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.982618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.982618 (E_RNA) where: Base-Base interactions energy: -157.784 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.690 local terms energy: -122.508172 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -5.678 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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -156.814446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.814446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.814446 (E_RNA) where: Base-Base interactions energy: -50.146 where: short stacking energy: -30.065 Base-Backbone interact. energy: 1.889 local terms energy: -108.558092 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: 11.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -660.628352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.628352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.628352 (E_RNA) where: Base-Base interactions energy: -458.190 where: short stacking energy: -200.382 Base-Backbone interact. energy: -0.224 local terms energy: -202.213985 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -55.129 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: 3 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -634.846982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.846982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.846982 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -182.765 Base-Backbone interact. energy: -0.783 local terms energy: -199.518013 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -525.425637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.425637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.425637 (E_RNA) where: Base-Base interactions energy: -340.001 where: short stacking energy: -152.191 Base-Backbone interact. energy: -1.909 local terms energy: -183.515728 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -474.157496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.157496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.157496 (E_RNA) where: Base-Base interactions energy: -321.614 where: short stacking energy: -130.316 Base-Backbone interact. energy: 3.194 local terms energy: -155.737762 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -24.867 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -371.955821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.955821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.955821 (E_RNA) where: Base-Base interactions energy: -234.115 where: short stacking energy: -114.955 Base-Backbone interact. energy: -0.363 local terms energy: -137.478237 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -415.882831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.882831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.882831 (E_RNA) where: Base-Base interactions energy: -268.315 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.706 local terms energy: -146.862108 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -313.087417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.087417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.087417 (E_RNA) where: Base-Base interactions energy: -186.114 where: short stacking energy: -101.020 Base-Backbone interact. energy: -1.116 local terms energy: -125.857735 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -175.626291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.626291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.626291 (E_RNA) where: Base-Base interactions energy: -65.845 where: short stacking energy: -49.519 Base-Backbone interact. energy: -1.115 local terms energy: -108.666252 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: 9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -672.015983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.015983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.015983 (E_RNA) where: Base-Base interactions energy: -461.809 where: short stacking energy: -200.459 Base-Backbone interact. energy: -0.037 local terms energy: -210.169938 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -633.966721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.966721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.966721 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -194.962 Base-Backbone interact. energy: -1.472 local terms energy: -194.714558 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -541.183507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.183507 (E_RNA) where: Base-Base interactions energy: -358.057 where: short stacking energy: -144.537 Base-Backbone interact. energy: -1.945 local terms energy: -181.181457 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -475.025960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.025960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.025960 (E_RNA) where: Base-Base interactions energy: -325.570 where: short stacking energy: -140.123 Base-Backbone interact. energy: -1.430 local terms energy: -148.025845 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -369.901209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.901209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.901209 (E_RNA) where: Base-Base interactions energy: -218.043 where: short stacking energy: -102.572 Base-Backbone interact. energy: 0.953 local terms energy: -152.811972 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -21.736 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: 4 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -317.539604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.539604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.539604 (E_RNA) where: Base-Base interactions energy: -196.780 where: short stacking energy: -96.783 Base-Backbone interact. energy: 0.604 local terms energy: -121.364099 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -382.040092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.040092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.040092 (E_RNA) where: Base-Base interactions energy: -233.297 where: short stacking energy: -127.517 Base-Backbone interact. energy: -1.092 local terms energy: -147.651272 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -23.459 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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -190.555230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.555230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.555230 (E_RNA) where: Base-Base interactions energy: -81.527 where: short stacking energy: -55.939 Base-Backbone interact. energy: 0.116 local terms energy: -109.144523 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: 3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -642.328008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.328008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.328008 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -203.548 Base-Backbone interact. energy: 0.310 local terms energy: -203.566082 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -638.333330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.333330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.333330 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -192.303 Base-Backbone interact. energy: -0.758 local terms energy: -197.702950 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -568.477078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477078 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -160.450 Base-Backbone interact. energy: 0.596 local terms energy: -185.287498 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -462.850007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.850007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.850007 (E_RNA) where: Base-Base interactions energy: -303.186 where: short stacking energy: -134.108 Base-Backbone interact. energy: 0.324 local terms energy: -159.987249 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -34.130 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: 2 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -390.883917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.883917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.883917 (E_RNA) where: Base-Base interactions energy: -233.781 where: short stacking energy: -135.435 Base-Backbone interact. energy: 1.187 local terms energy: -158.289902 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -335.930062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.930062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.930062 (E_RNA) where: Base-Base interactions energy: -192.123 where: short stacking energy: -103.956 Base-Backbone interact. energy: 2.291 local terms energy: -146.098116 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -356.254700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.254700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.254700 (E_RNA) where: Base-Base interactions energy: -225.865 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.357 local terms energy: -130.032848 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -20.172 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: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -179.115624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.115624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.115624 (E_RNA) where: Base-Base interactions energy: -78.869 where: short stacking energy: -67.865 Base-Backbone interact. energy: 0.490 local terms energy: -100.736403 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -2.281 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -645.298433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.298433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.298433 (E_RNA) where: Base-Base interactions energy: -436.249 where: short stacking energy: -186.997 Base-Backbone interact. energy: -1.118 local terms energy: -207.930520 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -51.765 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -644.968871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.968871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.968871 (E_RNA) where: Base-Base interactions energy: -447.671 where: short stacking energy: -194.035 Base-Backbone interact. energy: -0.672 local terms energy: -196.624940 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -56.730 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -561.733162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733162 (E_RNA) where: Base-Base interactions energy: -377.286 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.877 local terms energy: -183.569660 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -508.624911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.624911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.624911 (E_RNA) where: Base-Base interactions energy: -337.169 where: short stacking energy: -147.295 Base-Backbone interact. energy: 4.659 local terms energy: -176.115533 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -383.194759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.194759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.194759 (E_RNA) where: Base-Base interactions energy: -236.380 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.244 local terms energy: -146.569927 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -23.103 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: 8 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -385.704153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.704153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.704153 (E_RNA) where: Base-Base interactions energy: -231.924 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.411 local terms energy: -153.368968 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -294.648333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.648333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.648333 (E_RNA) where: Base-Base interactions energy: -169.927 where: short stacking energy: -89.403 Base-Backbone interact. energy: 1.162 local terms energy: -125.883788 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -193.216907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.216907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.216907 (E_RNA) where: Base-Base interactions energy: -94.447 where: short stacking energy: -43.531 Base-Backbone interact. energy: 2.494 local terms energy: -101.263175 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -10.792 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: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -637.613921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.613921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.613921 (E_RNA) where: Base-Base interactions energy: -443.217 where: short stacking energy: -196.087 Base-Backbone interact. energy: -0.915 local terms energy: -193.482155 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -643.193374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.193374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.193374 (E_RNA) where: Base-Base interactions energy: -445.019 where: short stacking energy: -187.867 Base-Backbone interact. energy: -0.766 local terms energy: -197.409115 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -560.983269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.983269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.983269 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.604 local terms energy: -179.675390 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -41.121 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: 1 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -469.083542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.083542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.083542 (E_RNA) where: Base-Base interactions energy: -310.631 where: short stacking energy: -135.711 Base-Backbone interact. energy: -1.245 local terms energy: -157.207278 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -395.391134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.391134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.391134 (E_RNA) where: Base-Base interactions energy: -232.002 where: short stacking energy: -111.253 Base-Backbone interact. energy: -0.702 local terms energy: -162.687431 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -28.059 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: 2 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -377.996517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.996517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.996517 (E_RNA) where: Base-Base interactions energy: -236.286 where: short stacking energy: -106.979 Base-Backbone interact. energy: 0.672 local terms energy: -142.382874 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -289.879963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.879963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.879963 (E_RNA) where: Base-Base interactions energy: -155.479 where: short stacking energy: -80.633 Base-Backbone interact. energy: -1.036 local terms energy: -133.364393 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -183.344019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.344019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.344019 (E_RNA) where: Base-Base interactions energy: -67.056 where: short stacking energy: -60.705 Base-Backbone interact. energy: -0.335 local terms energy: -115.953800 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -12.122 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: 387 Temperature: 0.900000 Total energy: -628.741321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.741321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.741321 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -190.418 Base-Backbone interact. energy: -0.785 local terms energy: -198.281412 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -648.941941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.941941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.941941 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -197.132 Base-Backbone interact. energy: -0.386 local terms energy: -213.476257 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -57.982 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: 5 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -561.092787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.092787 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -149.895 Base-Backbone interact. energy: -2.279 local terms energy: -184.113086 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -484.438142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.438142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.438142 (E_RNA) where: Base-Base interactions energy: -318.012 where: short stacking energy: -146.976 Base-Backbone interact. energy: 6.782 local terms energy: -173.208514 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -29.466 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: 8 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -411.391479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.391479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.391479 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.864 local terms energy: -161.408866 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -32.903 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: 2 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -374.297537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.297537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.297537 (E_RNA) where: Base-Base interactions energy: -236.320 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.418 local terms energy: -137.559958 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -18.284 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: 387 Temperature: 1.285714 Total energy: -264.246226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.246226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.246226 (E_RNA) where: Base-Base interactions energy: -145.445 where: short stacking energy: -71.463 Base-Backbone interact. energy: -0.538 local terms energy: -118.263166 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -166.048141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.048141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.048141 (E_RNA) where: Base-Base interactions energy: -58.428 where: short stacking energy: -51.919 Base-Backbone interact. energy: -0.620 local terms energy: -107.000277 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: 7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -659.880514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.880514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.880514 (E_RNA) where: Base-Base interactions energy: -455.744 where: short stacking energy: -204.810 Base-Backbone interact. energy: -0.117 local terms energy: -204.019326 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -621.230677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.230677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.230677 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -197.035 Base-Backbone interact. energy: -0.449 local terms energy: -181.890420 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -558.803338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.803338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.803338 (E_RNA) where: Base-Base interactions energy: -373.818 where: short stacking energy: -142.734 Base-Backbone interact. energy: -1.238 local terms energy: -183.747241 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -480.597499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.597499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.597499 (E_RNA) where: Base-Base interactions energy: -300.653 where: short stacking energy: -132.111 Base-Backbone interact. energy: -2.148 local terms energy: -177.796249 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -390.198311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.198311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.198311 (E_RNA) where: Base-Base interactions energy: -241.661 where: short stacking energy: -122.575 Base-Backbone interact. energy: -0.495 local terms energy: -148.042399 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -383.780561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.780561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.780561 (E_RNA) where: Base-Base interactions energy: -253.128 where: short stacking energy: -118.015 Base-Backbone interact. energy: 0.553 local terms energy: -131.205507 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -274.921108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.921108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.921108 (E_RNA) where: Base-Base interactions energy: -144.919 where: short stacking energy: -78.393 Base-Backbone interact. energy: -0.560 local terms energy: -129.442146 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -7.903 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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -167.540676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.540676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.540676 (E_RNA) where: Base-Base interactions energy: -66.659 where: short stacking energy: -62.295 Base-Backbone interact. energy: 0.058 local terms energy: -100.938996 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -9.430 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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -656.730486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.730486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.730486 (E_RNA) where: Base-Base interactions energy: -449.506 where: short stacking energy: -203.041 Base-Backbone interact. energy: -0.178 local terms energy: -207.046322 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -58.189 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: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -610.021588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.021588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.021588 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -177.255 Base-Backbone interact. energy: -1.489 local terms energy: -190.720191 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -48.654 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: 5 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -563.582560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.582560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.582560 (E_RNA) where: Base-Base interactions energy: -385.740 where: short stacking energy: -168.620 Base-Backbone interact. energy: -1.073 local terms energy: -176.770054 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -448.592071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.592071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.592071 (E_RNA) where: Base-Base interactions energy: -292.138 where: short stacking energy: -132.984 Base-Backbone interact. energy: -0.538 local terms energy: -155.916063 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -27.205 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: 8 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -398.859241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.859241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.859241 (E_RNA) where: Base-Base interactions energy: -237.812 where: short stacking energy: -128.259 Base-Backbone interact. energy: 0.038 local terms energy: -161.085114 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -36.693 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: 389 Temperature: 1.221429 Total energy: -416.533274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.533274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.533274 (E_RNA) where: Base-Base interactions energy: -262.999 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.302 local terms energy: -153.232549 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -26.703 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -267.133836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.133836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.133836 (E_RNA) where: Base-Base interactions energy: -148.914 where: short stacking energy: -83.446 Base-Backbone interact. energy: 1.401 local terms energy: -119.621326 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -163.196071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.196071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.196071 (E_RNA) where: Base-Base interactions energy: -52.162 where: short stacking energy: -43.290 Base-Backbone interact. energy: -1.011 local terms energy: -110.022983 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: 7.917 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -661.015593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.015593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.015593 (E_RNA) where: Base-Base interactions energy: -458.150 where: short stacking energy: -202.426 Base-Backbone interact. energy: -0.384 local terms energy: -202.481929 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -616.050526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.050526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.050526 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -185.346 Base-Backbone interact. energy: -0.845 local terms energy: -185.766740 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -555.126043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.126043 (E_RNA) where: Base-Base interactions energy: -361.524 where: short stacking energy: -159.989 Base-Backbone interact. energy: -1.262 local terms energy: -192.339977 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -42.375 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: 1 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -468.241128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.241128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.241128 (E_RNA) where: Base-Base interactions energy: -310.118 where: short stacking energy: -132.719 Base-Backbone interact. energy: -0.279 local terms energy: -157.843995 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -402.856023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.856023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.856023 (E_RNA) where: Base-Base interactions energy: -262.045 where: short stacking energy: -119.491 Base-Backbone interact. energy: -2.744 local terms energy: -138.067139 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -397.162485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.162485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.162485 (E_RNA) where: Base-Base interactions energy: -244.401 where: short stacking energy: -120.022 Base-Backbone interact. energy: -0.191 local terms energy: -152.569861 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -234.783546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.783546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.783546 (E_RNA) where: Base-Base interactions energy: -110.876 where: short stacking energy: -74.412 Base-Backbone interact. energy: -0.253 local terms energy: -123.654997 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -5.427 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: 390 Temperature: 1.350000 Total energy: -172.195227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.195227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.195227 (E_RNA) where: Base-Base interactions energy: -78.885 where: short stacking energy: -47.498 Base-Backbone interact. energy: -0.335 local terms energy: -92.975310 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -7.234 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -651.928790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.928790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.928790 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -195.326 Base-Backbone interact. energy: -0.664 local terms energy: -202.061611 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -598.258208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.258208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258208 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -177.423 Base-Backbone interact. energy: -0.347 local terms energy: -193.033195 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -541.992794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.992794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.992794 (E_RNA) where: Base-Base interactions energy: -355.953 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.732 local terms energy: -185.307829 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -473.641110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.641110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.641110 (E_RNA) where: Base-Base interactions energy: -315.478 where: short stacking energy: -133.627 Base-Backbone interact. energy: -1.729 local terms energy: -156.434025 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -28.406 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: 2 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -395.343030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.343030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.343030 (E_RNA) where: Base-Base interactions energy: -242.228 where: short stacking energy: -106.053 Base-Backbone interact. energy: -0.730 local terms energy: -152.384262 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -381.910562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.910562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.910562 (E_RNA) where: Base-Base interactions energy: -233.346 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.645 local terms energy: -147.919007 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -23.664 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: 391 Temperature: 1.285714 Total energy: -193.147044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.147044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.147044 (E_RNA) where: Base-Base interactions energy: -82.553 where: short stacking energy: -51.407 Base-Backbone interact. energy: -0.771 local terms energy: -109.822815 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: 7.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -225.887352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.887352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.887352 (E_RNA) where: Base-Base interactions energy: -109.130 where: short stacking energy: -50.596 Base-Backbone interact. energy: 1.082 local terms energy: -117.838618 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: 1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -660.626481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.626481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.626481 (E_RNA) where: Base-Base interactions energy: -458.145 where: short stacking energy: -194.753 Base-Backbone interact. energy: -0.558 local terms energy: -201.923286 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -602.460069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.460069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.460069 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -185.785 Base-Backbone interact. energy: -0.792 local terms energy: -190.476234 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -538.129687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.129687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.129687 (E_RNA) where: Base-Base interactions energy: -351.379 where: short stacking energy: -157.989 Base-Backbone interact. energy: -1.147 local terms energy: -185.603617 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -451.707295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.707295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.707295 (E_RNA) where: Base-Base interactions energy: -308.010 where: short stacking energy: -119.511 Base-Backbone interact. energy: 3.798 local terms energy: -147.495817 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -21.562 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -382.841957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.841957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.841957 (E_RNA) where: Base-Base interactions energy: -233.984 where: short stacking energy: -107.861 Base-Backbone interact. energy: -0.313 local terms energy: -148.544133 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -390.531555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.531555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.531555 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -110.566 Base-Backbone interact. energy: -0.511 local terms energy: -132.714553 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -12.321 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: 392 Temperature: 1.285714 Total energy: -248.012196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.012196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.012196 (E_RNA) where: Base-Base interactions energy: -127.111 where: short stacking energy: -75.496 Base-Backbone interact. energy: -3.612 local terms energy: -117.289253 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -11.710 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -179.106182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.106182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.106182 (E_RNA) where: Base-Base interactions energy: -80.941 where: short stacking energy: -41.669 Base-Backbone interact. energy: -0.393 local terms energy: -97.771972 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: 14.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -661.757932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.757932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.757932 (E_RNA) where: Base-Base interactions energy: -460.808 where: short stacking energy: -192.227 Base-Backbone interact. energy: 0.534 local terms energy: -201.484063 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -624.174382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.174382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.174382 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -181.211 Base-Backbone interact. energy: -0.427 local terms energy: -202.850279 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -545.499065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499065 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -170.522 Base-Backbone interact. energy: -1.127 local terms energy: -165.360334 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -457.222400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.222400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.222400 (E_RNA) where: Base-Base interactions energy: -305.609 where: short stacking energy: -133.554 Base-Backbone interact. energy: -1.234 local terms energy: -150.380304 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -395.860260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.860260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.860260 (E_RNA) where: Base-Base interactions energy: -237.059 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.273 local terms energy: -158.528743 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -363.873424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.873424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.873424 (E_RNA) where: Base-Base interactions energy: -229.692 where: short stacking energy: -103.506 Base-Backbone interact. energy: -0.497 local terms energy: -133.684445 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -16.916 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: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -253.540900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.540900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.540900 (E_RNA) where: Base-Base interactions energy: -130.856 where: short stacking energy: -71.130 Base-Backbone interact. energy: -1.778 local terms energy: -120.906186 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -165.819629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.819629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.819629 (E_RNA) where: Base-Base interactions energy: -69.081 where: short stacking energy: -56.145 Base-Backbone interact. energy: -1.779 local terms energy: -94.960074 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: 5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -662.284527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.284527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.284527 (E_RNA) where: Base-Base interactions energy: -451.222 where: short stacking energy: -189.411 Base-Backbone interact. energy: 0.661 local terms energy: -211.724014 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -620.204076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.204076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.204076 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -179.880 Base-Backbone interact. energy: -0.772 local terms energy: -198.396638 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -558.510657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.510657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510657 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -176.897 Base-Backbone interact. energy: -1.830 local terms energy: -174.750307 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -45.764 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -489.626873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.626873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.626873 (E_RNA) where: Base-Base interactions energy: -328.046 where: short stacking energy: -136.560 Base-Backbone interact. energy: -1.543 local terms energy: -160.038706 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -389.028051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.028051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.028051 (E_RNA) where: Base-Base interactions energy: -245.680 where: short stacking energy: -118.649 Base-Backbone interact. energy: 3.850 local terms energy: -147.197516 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -351.195080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.195080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.195080 (E_RNA) where: Base-Base interactions energy: -209.840 where: short stacking energy: -95.732 Base-Backbone interact. energy: 0.307 local terms energy: -141.662128 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -219.277280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.277280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.277280 (E_RNA) where: Base-Base interactions energy: -108.771 where: short stacking energy: -61.341 Base-Backbone interact. energy: -0.297 local terms energy: -110.209475 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: 8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -196.658287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.658287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.658287 (E_RNA) where: Base-Base interactions energy: -75.016 where: short stacking energy: -60.196 Base-Backbone interact. energy: -0.900 local terms energy: -120.742833 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: 1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -669.850503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.850503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.850503 (E_RNA) where: Base-Base interactions energy: -457.802 where: short stacking energy: -206.435 Base-Backbone interact. energy: 1.151 local terms energy: -213.199429 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -54.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -618.702519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.702519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.702519 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -178.333 Base-Backbone interact. energy: -0.766 local terms energy: -197.309203 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -44.247 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: 5 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -540.729981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.729981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.729981 (E_RNA) where: Base-Base interactions energy: -351.517 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.946 local terms energy: -188.267442 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -43.467 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: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -469.160273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.160273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.160273 (E_RNA) where: Base-Base interactions energy: -327.376 where: short stacking energy: -132.937 Base-Backbone interact. energy: 0.939 local terms energy: -142.722916 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -389.641666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.641666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.641666 (E_RNA) where: Base-Base interactions energy: -248.253 where: short stacking energy: -107.288 Base-Backbone interact. energy: -1.770 local terms energy: -139.618133 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -9.675 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -346.925491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.925491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.925491 (E_RNA) where: Base-Base interactions energy: -219.013 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.967 local terms energy: -126.945289 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -15.186 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: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -226.824645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.824645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824645 (E_RNA) where: Base-Base interactions energy: -118.113 where: short stacking energy: -69.615 Base-Backbone interact. energy: -0.826 local terms energy: -107.886184 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -15.324 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: 395 Temperature: 1.350000 Total energy: -165.767215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.767215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.767215 (E_RNA) where: Base-Base interactions energy: -70.202 where: short stacking energy: -63.539 Base-Backbone interact. energy: -0.262 local terms energy: -95.303256 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.486 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -651.540491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.540491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.540491 (E_RNA) where: Base-Base interactions energy: -452.541 where: short stacking energy: -194.920 Base-Backbone interact. energy: -0.267 local terms energy: -198.732859 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -603.822086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.822086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822086 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -174.065 Base-Backbone interact. energy: -1.065 local terms energy: -194.731553 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -544.280365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.280365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.280365 (E_RNA) where: Base-Base interactions energy: -361.596 where: short stacking energy: -160.185 Base-Backbone interact. energy: 1.054 local terms energy: -183.738385 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -43.613 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: 1 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -456.594418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.594418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.594418 (E_RNA) where: Base-Base interactions energy: -299.278 where: short stacking energy: -129.595 Base-Backbone interact. energy: -2.030 local terms energy: -155.286216 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -23.381 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: 2 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -402.123112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.123112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.123112 (E_RNA) where: Base-Base interactions energy: -259.268 where: short stacking energy: -124.028 Base-Backbone interact. energy: -1.861 local terms energy: -140.994381 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -360.838540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.838540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.838540 (E_RNA) where: Base-Base interactions energy: -219.777 where: short stacking energy: -105.976 Base-Backbone interact. energy: -0.854 local terms energy: -140.206775 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -242.764656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.764656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.764656 (E_RNA) where: Base-Base interactions energy: -139.044 where: short stacking energy: -71.301 Base-Backbone interact. energy: -1.453 local terms energy: -102.267007 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: 3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -183.729792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.729792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.729792 (E_RNA) where: Base-Base interactions energy: -67.849 where: short stacking energy: -64.736 Base-Backbone interact. energy: 2.666 local terms energy: -118.546777 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -648.744057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.744057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.744057 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -183.797 Base-Backbone interact. energy: -0.985 local terms energy: -204.389500 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -50.060 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: 397 Temperature: 0.964286 Total energy: -590.298266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.298266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298266 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -162.034 Base-Backbone interact. energy: -1.690 local terms energy: -190.309593 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -563.255355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.255355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255355 (E_RNA) where: Base-Base interactions energy: -371.587 where: short stacking energy: -168.645 Base-Backbone interact. energy: -1.785 local terms energy: -189.883397 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -45.301 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: 397 Temperature: 1.092857 Total energy: -467.184898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.184898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.184898 (E_RNA) where: Base-Base interactions energy: -311.255 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.050 local terms energy: -155.879226 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -408.488350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.488350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.488350 (E_RNA) where: Base-Base interactions energy: -269.563 where: short stacking energy: -126.338 Base-Backbone interact. energy: 0.016 local terms energy: -138.940466 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -20.551 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: 397 Temperature: 1.221429 Total energy: -311.738159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.738159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.738159 (E_RNA) where: Base-Base interactions energy: -194.064 where: short stacking energy: -99.186 Base-Backbone interact. energy: -0.525 local terms energy: -117.149773 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -229.747410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.747410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.747410 (E_RNA) where: Base-Base interactions energy: -118.706 where: short stacking energy: -73.057 Base-Backbone interact. energy: -2.324 local terms energy: -108.717404 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -178.974077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.974077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.974077 (E_RNA) where: Base-Base interactions energy: -81.366 where: short stacking energy: -65.644 Base-Backbone interact. energy: -0.088 local terms energy: -97.520115 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -8.597 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -655.761693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.761693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.761693 (E_RNA) where: Base-Base interactions energy: -457.252 where: short stacking energy: -192.629 Base-Backbone interact. energy: -0.466 local terms energy: -198.044168 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.946 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: 398 Temperature: 0.964286 Total energy: -597.784572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.784572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.784572 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -182.732 Base-Backbone interact. energy: 3.326 local terms energy: -189.926928 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -45.424 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: 5 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -571.948045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948045 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -172.859 Base-Backbone interact. energy: -1.187 local terms energy: -188.846041 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -454.500384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.500384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.500384 (E_RNA) where: Base-Base interactions energy: -298.959 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.147 local terms energy: -155.393882 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -36.805 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -369.899783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.899783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.899783 (E_RNA) where: Base-Base interactions energy: -243.599 where: short stacking energy: -105.995 Base-Backbone interact. energy: -0.303 local terms energy: -125.997883 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -12.114 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -343.526978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.526978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.526978 (E_RNA) where: Base-Base interactions energy: -225.080 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.658 local terms energy: -117.789046 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -9.965 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: 7 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -244.079154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.079154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.079154 (E_RNA) where: Base-Base interactions energy: -114.679 where: short stacking energy: -67.040 Base-Backbone interact. energy: -1.110 local terms energy: -128.289904 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -13.099 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: 398 Temperature: 1.350000 Total energy: -158.841934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.841934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.841934 (E_RNA) where: Base-Base interactions energy: -52.965 where: short stacking energy: -42.614 Base-Backbone interact. energy: 4.511 local terms energy: -110.387663 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: 12.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -664.633434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.633434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.633434 (E_RNA) where: Base-Base interactions energy: -459.172 where: short stacking energy: -197.649 Base-Backbone interact. energy: -0.338 local terms energy: -205.123587 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -55.776 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: 399 Temperature: 0.964286 Total energy: -606.490774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.490774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.490774 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -185.227 Base-Backbone interact. energy: -0.460 local terms energy: -182.996993 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -587.394572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394572 (E_RNA) where: Base-Base interactions energy: -400.000 where: short stacking energy: -182.307 Base-Backbone interact. energy: -0.115 local terms energy: -187.280083 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -471.153332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.153332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.153332 (E_RNA) where: Base-Base interactions energy: -308.421 where: short stacking energy: -136.271 Base-Backbone interact. energy: 0.413 local terms energy: -163.144987 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -408.961747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.961747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.961747 (E_RNA) where: Base-Base interactions energy: -256.240 where: short stacking energy: -127.716 Base-Backbone interact. energy: -0.832 local terms energy: -151.889463 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -17.942 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -325.354650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.354650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.354650 (E_RNA) where: Base-Base interactions energy: -187.429 where: short stacking energy: -101.161 Base-Backbone interact. energy: -0.355 local terms energy: -137.569912 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -243.024799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.024799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.024799 (E_RNA) where: Base-Base interactions energy: -145.908 where: short stacking energy: -78.554 Base-Backbone interact. energy: 5.231 local terms energy: -102.347715 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -19.630 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -191.574325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.574325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.574325 (E_RNA) where: Base-Base interactions energy: -94.767 where: short stacking energy: -72.659 Base-Backbone interact. energy: 3.928 local terms energy: -100.735668 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: 5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -654.849705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.849705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.849705 (E_RNA) where: Base-Base interactions energy: -445.387 where: short stacking energy: -192.929 Base-Backbone interact. energy: 0.205 local terms energy: -209.667468 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -608.453669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.453669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.453669 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.435 local terms energy: -189.216609 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -575.247946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247946 (E_RNA) where: Base-Base interactions energy: -378.961 where: short stacking energy: -178.115 Base-Backbone interact. energy: -1.375 local terms energy: -194.911136 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -468.391826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.391826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.391826 (E_RNA) where: Base-Base interactions energy: -301.066 where: short stacking energy: -121.960 Base-Backbone interact. energy: -1.532 local terms energy: -165.793777 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -420.997777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.997777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.997777 (E_RNA) where: Base-Base interactions energy: -262.157 where: short stacking energy: -109.524 Base-Backbone interact. energy: 0.364 local terms energy: -159.204576 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -333.918818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.918818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.918818 (E_RNA) where: Base-Base interactions energy: -191.031 where: short stacking energy: -105.081 Base-Backbone interact. energy: 0.754 local terms energy: -143.641317 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -257.716839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.716839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.716839 (E_RNA) where: Base-Base interactions energy: -147.619 where: short stacking energy: -82.651 Base-Backbone interact. energy: -0.283 local terms energy: -109.814899 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -7.119 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -163.274679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.274679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.274679 (E_RNA) where: Base-Base interactions energy: -66.953 where: short stacking energy: -57.405 Base-Backbone interact. energy: 2.140 local terms energy: -98.461640 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: 10.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -657.545985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.545985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.545985 (E_RNA) where: Base-Base interactions energy: -450.623 where: short stacking energy: -205.936 Base-Backbone interact. energy: -0.547 local terms energy: -206.375576 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -616.819827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.819827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.819827 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -177.474 Base-Backbone interact. energy: -0.737 local terms energy: -199.692843 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -542.601010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601010 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -172.106 Base-Backbone interact. energy: -2.749 local terms energy: -176.335871 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -465.121107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.121107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.121107 (E_RNA) where: Base-Base interactions energy: -313.577 where: short stacking energy: -128.631 Base-Backbone interact. energy: -0.968 local terms energy: -150.576762 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -431.879337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.879337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.879337 (E_RNA) where: Base-Base interactions energy: -300.662 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.592 local terms energy: -130.625742 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -14.843 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: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -341.018940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.018940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.018940 (E_RNA) where: Base-Base interactions energy: -224.289 where: short stacking energy: -97.090 Base-Backbone interact. energy: -1.056 local terms energy: -115.673763 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -6.346 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: 401 Temperature: 1.285714 Total energy: -249.492969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.492969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.492969 (E_RNA) where: Base-Base interactions energy: -114.966 where: short stacking energy: -60.749 Base-Backbone interact. energy: -1.274 local terms energy: -133.253225 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -14.531 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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -150.903202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.903202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.903202 (E_RNA) where: Base-Base interactions energy: -41.259 where: short stacking energy: -37.527 Base-Backbone interact. energy: -0.759 local terms energy: -108.885636 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: 14.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -662.557685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.557685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.557685 (E_RNA) where: Base-Base interactions energy: -449.120 where: short stacking energy: -194.016 Base-Backbone interact. energy: -0.487 local terms energy: -212.950584 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -597.042910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042910 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.077 local terms energy: -198.401942 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -573.452713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.452713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452713 (E_RNA) where: Base-Base interactions energy: -379.751 where: short stacking energy: -167.874 Base-Backbone interact. energy: -1.505 local terms energy: -192.197329 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.967 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: 2 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -488.675408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.675408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.675408 (E_RNA) where: Base-Base interactions energy: -320.200 where: short stacking energy: -133.508 Base-Backbone interact. energy: -1.168 local terms energy: -167.307575 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -445.988798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.988798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.988798 (E_RNA) where: Base-Base interactions energy: -290.824 where: short stacking energy: -124.168 Base-Backbone interact. energy: 0.033 local terms energy: -155.198273 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -31.190 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: 8 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -337.932924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.932924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.932924 (E_RNA) where: Base-Base interactions energy: -199.762 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.884 local terms energy: -137.287468 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -170.123031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.123031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.123031 (E_RNA) where: Base-Base interactions energy: -50.387 where: short stacking energy: -40.322 Base-Backbone interact. energy: -0.635 local terms energy: -119.101283 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: 8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -233.067706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.067706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.067706 (E_RNA) where: Base-Base interactions energy: -110.937 where: short stacking energy: -52.815 Base-Backbone interact. energy: -1.549 local terms energy: -120.581994 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -3.762 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: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -653.400144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.400144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.400144 (E_RNA) where: Base-Base interactions energy: -462.695 where: short stacking energy: -190.064 Base-Backbone interact. energy: -0.176 local terms energy: -190.529643 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -596.581962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581962 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -174.517 Base-Backbone interact. energy: 0.058 local terms energy: -197.878141 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -582.392430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392430 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -182.642 Base-Backbone interact. energy: -0.747 local terms energy: -167.292801 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -42.885 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: 403 Temperature: 1.092857 Total energy: -422.606330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.606330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.606330 (E_RNA) where: Base-Base interactions energy: -266.784 where: short stacking energy: -116.249 Base-Backbone interact. energy: -3.374 local terms energy: -152.448550 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -24.089 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: 2 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -432.502469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.502469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.502469 (E_RNA) where: Base-Base interactions energy: -263.729 where: short stacking energy: -117.303 Base-Backbone interact. energy: -1.548 local terms energy: -167.225008 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -23.327 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: 8 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -336.357230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.357230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.357230 (E_RNA) where: Base-Base interactions energy: -195.042 where: short stacking energy: -103.145 Base-Backbone interact. energy: -2.091 local terms energy: -139.224715 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -192.106741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.106741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.106741 (E_RNA) where: Base-Base interactions energy: -89.443 where: short stacking energy: -48.107 Base-Backbone interact. energy: -1.781 local terms energy: -100.882783 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: 13.041 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: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -234.898091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.898091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.898091 (E_RNA) where: Base-Base interactions energy: -124.237 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.322 local terms energy: -110.338547 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -18.660 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -652.081513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.081513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.081513 (E_RNA) where: Base-Base interactions energy: -456.571 where: short stacking energy: -193.986 Base-Backbone interact. energy: -0.403 local terms energy: -195.107592 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -55.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -596.558239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.558239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558239 (E_RNA) where: Base-Base interactions energy: -399.091 where: short stacking energy: -177.983 Base-Backbone interact. energy: -1.579 local terms energy: -195.888352 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -47.633 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: 3 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -586.516060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.516060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516060 (E_RNA) where: Base-Base interactions energy: -397.578 where: short stacking energy: -176.743 Base-Backbone interact. energy: -1.272 local terms energy: -187.666053 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -419.270809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.270809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.270809 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -114.147 Base-Backbone interact. energy: -3.672 local terms energy: -145.103575 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -440.670087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.670087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.670087 (E_RNA) where: Base-Base interactions energy: -291.653 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.450 local terms energy: -148.567246 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -329.737082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.737082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.737082 (E_RNA) where: Base-Base interactions energy: -191.307 where: short stacking energy: -100.119 Base-Backbone interact. energy: -1.312 local terms energy: -137.118056 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -251.143969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.143969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.143969 (E_RNA) where: Base-Base interactions energy: -128.282 where: short stacking energy: -83.410 Base-Backbone interact. energy: 0.266 local terms energy: -123.127997 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -161.229183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.229183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.229183 (E_RNA) where: Base-Base interactions energy: -57.951 where: short stacking energy: -43.776 Base-Backbone interact. energy: 2.408 local terms energy: -105.685733 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -16.106 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: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -651.129808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.129808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.129808 (E_RNA) where: Base-Base interactions energy: -448.136 where: short stacking energy: -197.117 Base-Backbone interact. energy: -0.585 local terms energy: -202.408925 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -52.612 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: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -594.357344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357344 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -166.096 Base-Backbone interact. energy: 1.252 local terms energy: -196.310507 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -574.885845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.885845 (E_RNA) where: Base-Base interactions energy: -389.578 where: short stacking energy: -174.129 Base-Backbone interact. energy: -1.096 local terms energy: -184.212002 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -40.575 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -468.023332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.023332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.023332 (E_RNA) where: Base-Base interactions energy: -308.853 where: short stacking energy: -134.325 Base-Backbone interact. energy: -0.681 local terms energy: -158.489629 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -421.169393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.169393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.169393 (E_RNA) where: Base-Base interactions energy: -279.772 where: short stacking energy: -113.133 Base-Backbone interact. energy: 0.036 local terms energy: -141.433657 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -314.207839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.207839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.207839 (E_RNA) where: Base-Base interactions energy: -194.532 where: short stacking energy: -100.317 Base-Backbone interact. energy: 3.019 local terms energy: -122.694895 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -11.336 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: 7 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -258.452563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.452563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.452563 (E_RNA) where: Base-Base interactions energy: -132.390 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.046 local terms energy: -126.016200 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.120 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: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -197.992124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.992124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.992124 (E_RNA) where: Base-Base interactions energy: -97.874 where: short stacking energy: -60.892 Base-Backbone interact. energy: 2.078 local terms energy: -102.195965 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -649.624556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.624556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.624556 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -188.927 Base-Backbone interact. energy: -1.393 local terms energy: -209.667845 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -588.436379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.436379 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -171.151 Base-Backbone interact. energy: -1.874 local terms energy: -195.448382 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -584.121380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121380 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -181.607 Base-Backbone interact. energy: -1.584 local terms energy: -185.569398 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -462.283633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.283633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.283633 (E_RNA) where: Base-Base interactions energy: -301.114 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.825 local terms energy: -160.344093 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -28.820 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -327.353575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.353575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.353575 (E_RNA) where: Base-Base interactions energy: -200.297 where: short stacking energy: -93.337 Base-Backbone interact. energy: -0.524 local terms energy: -126.532425 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -386.631521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.631521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.631521 (E_RNA) where: Base-Base interactions energy: -225.191 where: short stacking energy: -99.684 Base-Backbone interact. energy: 0.345 local terms energy: -161.785512 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -220.450475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.450475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.450475 (E_RNA) where: Base-Base interactions energy: -92.999 where: short stacking energy: -63.384 Base-Backbone interact. energy: 0.284 local terms energy: -127.735033 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -13.242 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -232.761766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.761766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.761766 (E_RNA) where: Base-Base interactions energy: -118.867 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.558 local terms energy: -113.336499 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -668.486755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.486755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.486755 (E_RNA) where: Base-Base interactions energy: -455.695 where: short stacking energy: -184.975 Base-Backbone interact. energy: -0.328 local terms energy: -212.463470 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -57.262 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: 3 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -583.078697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.078697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078697 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.807 local terms energy: -188.813009 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -556.676687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.676687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.676687 (E_RNA) where: Base-Base interactions energy: -366.946 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.531 local terms energy: -189.199296 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -44.275 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: 2 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -462.509060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.509060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509060 (E_RNA) where: Base-Base interactions energy: -303.478 where: short stacking energy: -130.418 Base-Backbone interact. energy: -0.599 local terms energy: -158.432501 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -400.215071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.215071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.215071 (E_RNA) where: Base-Base interactions energy: -240.942 where: short stacking energy: -116.320 Base-Backbone interact. energy: -2.650 local terms energy: -156.623178 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -385.200359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.200359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.200359 (E_RNA) where: Base-Base interactions energy: -248.231 where: short stacking energy: -104.249 Base-Backbone interact. energy: 2.884 local terms energy: -139.853186 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -167.960574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.960574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.960574 (E_RNA) where: Base-Base interactions energy: -72.355 where: short stacking energy: -58.426 Base-Backbone interact. energy: -0.292 local terms energy: -95.313498 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: 7.552 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: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -263.814771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.814771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.814771 (E_RNA) where: Base-Base interactions energy: -117.275 where: short stacking energy: -59.477 Base-Backbone interact. energy: 1.515 local terms energy: -148.054055 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -676.682883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.682883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.682883 (E_RNA) where: Base-Base interactions energy: -457.224 where: short stacking energy: -200.989 Base-Backbone interact. energy: -0.808 local terms energy: -218.651110 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -590.893448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893448 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -174.462 Base-Backbone interact. energy: -1.059 local terms energy: -193.587324 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -45.715 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -556.721883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.721883 (E_RNA) where: Base-Base interactions energy: -360.997 where: short stacking energy: -166.662 Base-Backbone interact. energy: -1.371 local terms energy: -194.353434 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -479.934817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.934817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.934817 (E_RNA) where: Base-Base interactions energy: -300.400 where: short stacking energy: -133.132 Base-Backbone interact. energy: -0.759 local terms energy: -178.776693 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -35.541 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: 1 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -433.325134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.325134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.325134 (E_RNA) where: Base-Base interactions energy: -275.140 where: short stacking energy: -137.344 Base-Backbone interact. energy: 0.839 local terms energy: -159.024095 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -365.243475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.243475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.243475 (E_RNA) where: Base-Base interactions energy: -227.873 where: short stacking energy: -124.246 Base-Backbone interact. energy: 0.793 local terms energy: -138.163204 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -14.434 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: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -247.530370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.530370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.530370 (E_RNA) where: Base-Base interactions energy: -119.946 where: short stacking energy: -71.075 Base-Backbone interact. energy: -0.331 local terms energy: -127.253193 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -159.802175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.802175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.802175 (E_RNA) where: Base-Base interactions energy: -48.212 where: short stacking energy: -38.316 Base-Backbone interact. energy: 1.912 local terms energy: -113.502537 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: 7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -663.917010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.917010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.917010 (E_RNA) where: Base-Base interactions energy: -455.427 where: short stacking energy: -191.999 Base-Backbone interact. energy: -0.144 local terms energy: -208.345903 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -53.761 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: 3 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -610.187346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.187346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187346 (E_RNA) where: Base-Base interactions energy: -415.486 where: short stacking energy: -175.826 Base-Backbone interact. energy: -0.853 local terms energy: -193.848356 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -535.185502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.185502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.185502 (E_RNA) where: Base-Base interactions energy: -355.001 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.368 local terms energy: -179.817005 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -512.500129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.500129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.500129 (E_RNA) where: Base-Base interactions energy: -328.215 where: short stacking energy: -150.704 Base-Backbone interact. energy: -1.831 local terms energy: -182.453833 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -443.650884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.650884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.650884 (E_RNA) where: Base-Base interactions energy: -286.340 where: short stacking energy: -124.353 Base-Backbone interact. energy: 0.086 local terms energy: -157.396613 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -29.698 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: 8 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -309.125295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.125295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.125295 (E_RNA) where: Base-Base interactions energy: -183.593 where: short stacking energy: -80.761 Base-Backbone interact. energy: 1.114 local terms energy: -126.646543 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.870 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: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -224.099697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.099697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.099697 (E_RNA) where: Base-Base interactions energy: -108.622 where: short stacking energy: -52.689 Base-Backbone interact. energy: -0.450 local terms energy: -115.027318 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: 7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -154.892976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.892976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.892976 (E_RNA) where: Base-Base interactions energy: -45.453 where: short stacking energy: -33.700 Base-Backbone interact. energy: -1.773 local terms energy: -107.667951 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: 6.123 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -663.363411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.363411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.363411 (E_RNA) where: Base-Base interactions energy: -454.535 where: short stacking energy: -179.963 Base-Backbone interact. energy: -0.148 local terms energy: -208.680685 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -53.809 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: 410 Temperature: 0.964286 Total energy: -630.342924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.342924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.342924 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -184.324 Base-Backbone interact. energy: -1.201 local terms energy: -205.629199 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -53.397 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: 5 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -555.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.244853 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -150.467 Base-Backbone interact. energy: 0.371 local terms energy: -172.443836 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -516.340994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.340994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.340994 (E_RNA) where: Base-Base interactions energy: -330.464 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.697 local terms energy: -185.180046 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -448.340961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.340961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.340961 (E_RNA) where: Base-Base interactions energy: -297.403 where: short stacking energy: -143.465 Base-Backbone interact. energy: 0.008 local terms energy: -150.946242 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -29.857 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: 8 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -312.895957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.895957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.895957 (E_RNA) where: Base-Base interactions energy: -182.707 where: short stacking energy: -87.661 Base-Backbone interact. energy: 1.324 local terms energy: -131.513209 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -18.894 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -171.065650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.065650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.065650 (E_RNA) where: Base-Base interactions energy: -51.896 where: short stacking energy: -44.240 Base-Backbone interact. energy: -0.264 local terms energy: -118.906321 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: 1.238 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -205.549893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.549893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.549893 (E_RNA) where: Base-Base interactions energy: -96.631 where: short stacking energy: -50.422 Base-Backbone interact. energy: 2.552 local terms energy: -111.470688 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: 3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -679.223448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.223448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.223448 (E_RNA) where: Base-Base interactions energy: -469.747 where: short stacking energy: -201.197 Base-Backbone interact. energy: -0.553 local terms energy: -208.923781 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -626.549644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.549644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.549644 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -176.332 Base-Backbone interact. energy: -0.948 local terms energy: -216.490355 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -557.886351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886351 (E_RNA) where: Base-Base interactions energy: -380.139 where: short stacking energy: -149.617 Base-Backbone interact. energy: -2.137 local terms energy: -175.610209 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -35.611 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: 2 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -494.912584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.912584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.912584 (E_RNA) where: Base-Base interactions energy: -326.736 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.739 local terms energy: -167.437838 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -462.038045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.038045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.038045 (E_RNA) where: Base-Base interactions energy: -281.897 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.077 local terms energy: -180.063695 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -311.790153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.790153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.790153 (E_RNA) where: Base-Base interactions energy: -178.377 where: short stacking energy: -84.597 Base-Backbone interact. energy: -1.149 local terms energy: -132.264696 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -12.453 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -176.359822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.359822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.359822 (E_RNA) where: Base-Base interactions energy: -71.622 where: short stacking energy: -57.115 Base-Backbone interact. energy: -0.943 local terms energy: -103.794988 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -228.551295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.551295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.551295 (E_RNA) where: Base-Base interactions energy: -129.547 where: short stacking energy: -71.257 Base-Backbone interact. energy: -1.209 local terms energy: -97.795952 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -673.476789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.476789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.476789 (E_RNA) where: Base-Base interactions energy: -474.104 where: short stacking energy: -205.459 Base-Backbone interact. energy: -0.194 local terms energy: -199.178789 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -57.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -624.060520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.060520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.060520 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -183.012 Base-Backbone interact. energy: -1.464 local terms energy: -205.968447 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -53.812 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: 5 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -563.545068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.545068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545068 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -156.940 Base-Backbone interact. energy: -1.143 local terms energy: -184.471455 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -499.964550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.964550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.964550 (E_RNA) where: Base-Base interactions energy: -314.249 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.805 local terms energy: -184.910493 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -42.942 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: 1 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -453.797522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.797522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.797522 (E_RNA) where: Base-Base interactions energy: -296.565 where: short stacking energy: -134.351 Base-Backbone interact. energy: 1.170 local terms energy: -158.402946 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -25.600 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: 8 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -344.886408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.886408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.886408 (E_RNA) where: Base-Base interactions energy: -202.746 where: short stacking energy: -110.140 Base-Backbone interact. energy: -0.503 local terms energy: -141.637716 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -227.327334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.327334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.327334 (E_RNA) where: Base-Base interactions energy: -112.919 where: short stacking energy: -65.960 Base-Backbone interact. energy: 1.136 local terms energy: -115.543771 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -189.992277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.992277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.992277 (E_RNA) where: Base-Base interactions energy: -63.838 where: short stacking energy: -61.415 Base-Backbone interact. energy: -1.002 local terms energy: -125.153206 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -666.327572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.327572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.327572 (E_RNA) where: Base-Base interactions energy: -449.658 where: short stacking energy: -191.151 Base-Backbone interact. energy: -0.261 local terms energy: -216.408854 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -55.458 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: 413 Temperature: 0.964286 Total energy: -614.803033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.803033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.803033 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -189.824 Base-Backbone interact. energy: -0.874 local terms energy: -196.399450 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -551.386251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.386251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.386251 (E_RNA) where: Base-Base interactions energy: -373.722 where: short stacking energy: -156.471 Base-Backbone interact. energy: -1.498 local terms energy: -176.165633 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -492.536302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.536302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.536302 (E_RNA) where: Base-Base interactions energy: -317.395 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.559 local terms energy: -174.582683 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -39.571 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: 413 Temperature: 1.157143 Total energy: -444.239982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.239982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.239982 (E_RNA) where: Base-Base interactions energy: -301.864 where: short stacking energy: -122.981 Base-Backbone interact. energy: -0.964 local terms energy: -141.411962 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -340.169569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.169569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.169569 (E_RNA) where: Base-Base interactions energy: -198.202 where: short stacking energy: -107.759 Base-Backbone interact. energy: 0.265 local terms energy: -142.232739 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.241 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -229.866796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.866796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.866796 (E_RNA) where: Base-Base interactions energy: -113.620 where: short stacking energy: -53.466 Base-Backbone interact. energy: -0.664 local terms energy: -115.582908 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -0.453 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: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -162.564318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.564318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.564318 (E_RNA) where: Base-Base interactions energy: -50.401 where: short stacking energy: -45.603 Base-Backbone interact. energy: -0.133 local terms energy: -112.030616 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -678.670503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.670503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.670503 (E_RNA) where: Base-Base interactions energy: -466.063 where: short stacking energy: -204.698 Base-Backbone interact. energy: -0.085 local terms energy: -212.522178 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -56.145 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: 414 Temperature: 0.964286 Total energy: -591.605003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605003 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -176.641 Base-Backbone interact. energy: 0.904 local terms energy: -179.248423 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -557.726463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726463 (E_RNA) where: Base-Base interactions energy: -378.856 where: short stacking energy: -161.092 Base-Backbone interact. energy: -1.714 local terms energy: -177.156857 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -469.223181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.223181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.223181 (E_RNA) where: Base-Base interactions energy: -315.580 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.410 local terms energy: -153.233924 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -460.615571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.615571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.615571 (E_RNA) where: Base-Base interactions energy: -301.364 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.917 local terms energy: -158.334094 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -354.939093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.939093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.939093 (E_RNA) where: Base-Base interactions energy: -196.459 where: short stacking energy: -102.221 Base-Backbone interact. energy: 1.809 local terms energy: -160.289118 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -232.540486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.540486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.540486 (E_RNA) where: Base-Base interactions energy: -114.744 where: short stacking energy: -65.603 Base-Backbone interact. energy: 5.084 local terms energy: -122.880264 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -172.399077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.399077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.399077 (E_RNA) where: Base-Base interactions energy: -51.618 where: short stacking energy: -46.955 Base-Backbone interact. energy: -0.354 local terms energy: -120.426536 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: 4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -671.079880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.079880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.079880 (E_RNA) where: Base-Base interactions energy: -464.124 where: short stacking energy: -200.233 Base-Backbone interact. energy: -0.429 local terms energy: -206.526766 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -53.333 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: 3 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -619.556565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.556565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.556565 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.968 local terms energy: -195.682459 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -564.667913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667913 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -158.610 Base-Backbone interact. energy: 10.995 local terms energy: -189.611222 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -39.330 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: 2 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -460.583823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.583823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.583823 (E_RNA) where: Base-Base interactions energy: -292.155 where: short stacking energy: -123.710 Base-Backbone interact. energy: -0.144 local terms energy: -168.284512 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -32.096 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: 415 Temperature: 1.157143 Total energy: -427.850370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.850370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.850370 (E_RNA) where: Base-Base interactions energy: -277.602 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.362 local terms energy: -149.886979 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -333.753834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.753834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.753834 (E_RNA) where: Base-Base interactions energy: -194.538 where: short stacking energy: -98.193 Base-Backbone interact. energy: -0.108 local terms energy: -139.107536 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -17.837 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: 415 Temperature: 1.285714 Total energy: -226.634971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.634971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.634971 (E_RNA) where: Base-Base interactions energy: -112.511 where: short stacking energy: -67.054 Base-Backbone interact. energy: -1.016 local terms energy: -113.107916 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -19.209 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -154.669725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.669725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.669725 (E_RNA) where: Base-Base interactions energy: -51.430 where: short stacking energy: -49.161 Base-Backbone interact. energy: -0.601 local terms energy: -102.637996 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -19.118 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: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -661.025023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.025023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.025023 (E_RNA) where: Base-Base interactions energy: -457.181 where: short stacking energy: -189.859 Base-Backbone interact. energy: -0.286 local terms energy: -203.558940 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -628.386761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.386761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.386761 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -181.482 Base-Backbone interact. energy: -0.517 local terms energy: -200.527001 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -552.040495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.040495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040495 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -160.923 Base-Backbone interact. energy: -1.309 local terms energy: -162.110376 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -486.635628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.635628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.635628 (E_RNA) where: Base-Base interactions energy: -326.687 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.598 local terms energy: -159.350798 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -419.140269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.140269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.140269 (E_RNA) where: Base-Base interactions energy: -264.566 where: short stacking energy: -116.921 Base-Backbone interact. energy: -1.889 local terms energy: -152.685261 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -363.236725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.236725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.236725 (E_RNA) where: Base-Base interactions energy: -203.604 where: short stacking energy: -110.972 Base-Backbone interact. energy: -1.168 local terms energy: -158.464655 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -28.752 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: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -258.480295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.480295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.480295 (E_RNA) where: Base-Base interactions energy: -134.511 where: short stacking energy: -91.738 Base-Backbone interact. energy: -0.446 local terms energy: -123.523245 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -3.616 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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -163.262284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.262284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.262284 (E_RNA) where: Base-Base interactions energy: -58.637 where: short stacking energy: -54.888 Base-Backbone interact. energy: 0.954 local terms energy: -105.579240 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: 9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -658.593382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.593382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.593382 (E_RNA) where: Base-Base interactions energy: -458.026 where: short stacking energy: -195.200 Base-Backbone interact. energy: -0.770 local terms energy: -199.796509 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -51.417 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: 3 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -622.840778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.840778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.840778 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -184.671 Base-Backbone interact. energy: -1.405 local terms energy: -186.095342 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -569.021911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.021911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.021911 (E_RNA) where: Base-Base interactions energy: -389.645 where: short stacking energy: -157.070 Base-Backbone interact. energy: -1.575 local terms energy: -177.802176 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -499.097881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.097881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.097881 (E_RNA) where: Base-Base interactions energy: -323.082 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.140 local terms energy: -175.875330 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -420.951752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.951752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.951752 (E_RNA) where: Base-Base interactions energy: -267.769 where: short stacking energy: -122.516 Base-Backbone interact. energy: -1.195 local terms energy: -151.988165 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -26.885 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: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -343.638586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.638586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.638586 (E_RNA) where: Base-Base interactions energy: -198.126 where: short stacking energy: -90.265 Base-Backbone interact. energy: 0.234 local terms energy: -145.746043 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -260.542387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.542387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.542387 (E_RNA) where: Base-Base interactions energy: -139.451 where: short stacking energy: -100.920 Base-Backbone interact. energy: -0.967 local terms energy: -120.124304 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -166.926770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.926770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.926770 (E_RNA) where: Base-Base interactions energy: -55.536 where: short stacking energy: -40.803 Base-Backbone interact. energy: -2.343 local terms energy: -109.047844 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: 4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -629.992465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.992465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.992465 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -177.338 Base-Backbone interact. energy: -0.860 local terms energy: -195.966388 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -655.335417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.335417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.335417 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -194.666 Base-Backbone interact. energy: -0.433 local terms energy: -211.088027 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -55.445 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: 2 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -481.430284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.430284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.430284 (E_RNA) where: Base-Base interactions energy: -296.801 where: short stacking energy: -134.592 Base-Backbone interact. energy: -0.364 local terms energy: -184.264860 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -31.146 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: 5 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -579.922338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.922338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.922338 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -156.886 Base-Backbone interact. energy: -2.498 local terms energy: -185.947759 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -429.193277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.193277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.193277 (E_RNA) where: Base-Base interactions energy: -278.670 where: short stacking energy: -128.150 Base-Backbone interact. energy: 0.070 local terms energy: -150.593368 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -27.929 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: 8 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -339.616488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.616488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.616488 (E_RNA) where: Base-Base interactions energy: -206.774 where: short stacking energy: -103.698 Base-Backbone interact. energy: -2.464 local terms energy: -130.378484 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -15.331 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: 418 Temperature: 1.285714 Total energy: -267.091290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.091290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.091290 (E_RNA) where: Base-Base interactions energy: -151.606 where: short stacking energy: -82.258 Base-Backbone interact. energy: 5.630 local terms energy: -121.115280 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -8.824 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -156.318835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.318835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.318835 (E_RNA) where: Base-Base interactions energy: -40.387 where: short stacking energy: -28.642 Base-Backbone interact. energy: -2.290 local terms energy: -113.642069 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: 8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -639.041253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.041253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.041253 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -186.222 Base-Backbone interact. energy: -1.180 local terms energy: -195.528988 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -44.901 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: 6 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -653.611259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.611259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.611259 (E_RNA) where: Base-Base interactions energy: -454.671 where: short stacking energy: -185.264 Base-Backbone interact. energy: -0.967 local terms energy: -197.973599 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -486.308163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.308163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.308163 (E_RNA) where: Base-Base interactions energy: -320.421 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.144 local terms energy: -165.742611 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -573.395986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395986 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.568 local terms energy: -188.748436 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -415.347556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.347556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.347556 (E_RNA) where: Base-Base interactions energy: -263.679 where: short stacking energy: -110.843 Base-Backbone interact. energy: 0.735 local terms energy: -152.403206 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -310.562765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.562765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.562765 (E_RNA) where: Base-Base interactions energy: -179.180 where: short stacking energy: -91.057 Base-Backbone interact. energy: -2.585 local terms energy: -128.797460 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -274.268267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.268267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.268267 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -84.360 Base-Backbone interact. energy: -0.471 local terms energy: -124.753310 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -13.891 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -140.079622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.079622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.079622 (E_RNA) where: Base-Base interactions energy: -31.614 where: short stacking energy: -21.882 Base-Backbone interact. energy: -1.513 local terms energy: -106.952523 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -15.985 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: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -653.264028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.264028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.264028 (E_RNA) where: Base-Base interactions energy: -453.573 where: short stacking energy: -183.763 Base-Backbone interact. energy: -0.142 local terms energy: -199.549880 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -616.343877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.343877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.343877 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -181.487 Base-Backbone interact. energy: -0.749 local terms energy: -188.639757 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.279 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: 5 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -532.116831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.116831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116831 (E_RNA) where: Base-Base interactions energy: -343.152 where: short stacking energy: -146.630 Base-Backbone interact. energy: -0.742 local terms energy: -188.222066 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -482.304297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.304297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.304297 (E_RNA) where: Base-Base interactions energy: -308.991 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.369 local terms energy: -172.944563 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -406.749847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.749847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.749847 (E_RNA) where: Base-Base interactions energy: -265.788 where: short stacking energy: -130.926 Base-Backbone interact. energy: -1.129 local terms energy: -139.832683 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -327.794925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.794925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.794925 (E_RNA) where: Base-Base interactions energy: -198.477 where: short stacking energy: -84.147 Base-Backbone interact. energy: -1.425 local terms energy: -127.893272 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -243.799439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.799439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.799439 (E_RNA) where: Base-Base interactions energy: -120.396 where: short stacking energy: -71.047 Base-Backbone interact. energy: -0.434 local terms energy: -122.968910 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: 1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -157.013317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.013317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.013317 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -56.298 Base-Backbone interact. energy: 0.283 local terms energy: -95.307427 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: 5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -670.382072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.382072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.382072 (E_RNA) where: Base-Base interactions energy: -454.949 where: short stacking energy: -189.001 Base-Backbone interact. energy: -0.539 local terms energy: -214.894038 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -54.233 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: 3 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -609.609644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.609644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.609644 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -173.086 Base-Backbone interact. energy: 1.126 local terms energy: -196.432084 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -45.278 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: 5 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -556.022695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.022695 (E_RNA) where: Base-Base interactions energy: -369.426 where: short stacking energy: -152.319 Base-Backbone interact. energy: -1.029 local terms energy: -185.566883 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -34.939 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: 1 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -453.828153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.828153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.828153 (E_RNA) where: Base-Base interactions energy: -295.429 where: short stacking energy: -139.435 Base-Backbone interact. energy: 2.320 local terms energy: -160.718594 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -451.716301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.716301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.716301 (E_RNA) where: Base-Base interactions energy: -306.643 where: short stacking energy: -129.705 Base-Backbone interact. energy: -0.291 local terms energy: -144.782782 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -259.811545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.811545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.811545 (E_RNA) where: Base-Base interactions energy: -140.865 where: short stacking energy: -80.694 Base-Backbone interact. energy: -1.841 local terms energy: -117.105823 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -26.322 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -312.273757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.273757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.273757 (E_RNA) where: Base-Base interactions energy: -186.593 where: short stacking energy: -89.407 Base-Backbone interact. energy: -0.678 local terms energy: -125.002568 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -153.874161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.874161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.874161 (E_RNA) where: Base-Base interactions energy: -65.509 where: short stacking energy: -55.311 Base-Backbone interact. energy: 2.936 local terms energy: -91.300883 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: 6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -665.326363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.326363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.326363 (E_RNA) where: Base-Base interactions energy: -458.114 where: short stacking energy: -196.702 Base-Backbone interact. energy: -0.266 local terms energy: -206.946269 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -55.175 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: 3 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -585.125417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.125417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.125417 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.957 local terms energy: -174.570740 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -552.616756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.616756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.616756 (E_RNA) where: Base-Base interactions energy: -378.623 where: short stacking energy: -173.382 Base-Backbone interact. energy: -1.587 local terms energy: -172.406733 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -452.293923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.293923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.293923 (E_RNA) where: Base-Base interactions energy: -294.923 where: short stacking energy: -125.948 Base-Backbone interact. energy: -1.468 local terms energy: -155.902892 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -419.521423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.521423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.521423 (E_RNA) where: Base-Base interactions energy: -280.604 where: short stacking energy: -130.969 Base-Backbone interact. energy: 1.975 local terms energy: -140.892372 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -22.878 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: 7 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -287.653315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.653315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.653315 (E_RNA) where: Base-Base interactions energy: -158.747 where: short stacking energy: -88.893 Base-Backbone interact. energy: -0.262 local terms energy: -128.643977 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.316 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: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -316.129335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.129335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.129335 (E_RNA) where: Base-Base interactions energy: -184.616 where: short stacking energy: -88.657 Base-Backbone interact. energy: 0.702 local terms energy: -132.215876 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -157.926384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.926384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.926384 (E_RNA) where: Base-Base interactions energy: -54.476 where: short stacking energy: -41.454 Base-Backbone interact. energy: -1.021 local terms energy: -102.429015 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: 9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -674.641134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.641134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.641134 (E_RNA) where: Base-Base interactions energy: -454.905 where: short stacking energy: -194.422 Base-Backbone interact. energy: -0.815 local terms energy: -218.920373 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -54.454 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: 423 Temperature: 0.964286 Total energy: -602.035282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.035282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.035282 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -177.058 Base-Backbone interact. energy: -1.002 local terms energy: -186.863538 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -547.418686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.418686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.418686 (E_RNA) where: Base-Base interactions energy: -371.682 where: short stacking energy: -158.230 Base-Backbone interact. energy: 0.550 local terms energy: -176.286638 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -39.647 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: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -481.854706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.854706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.854706 (E_RNA) where: Base-Base interactions energy: -314.972 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.474 local terms energy: -166.408252 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -441.442436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.442436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.442436 (E_RNA) where: Base-Base interactions energy: -289.207 where: short stacking energy: -137.357 Base-Backbone interact. energy: 1.214 local terms energy: -153.449100 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -332.590461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.590461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.590461 (E_RNA) where: Base-Base interactions energy: -192.902 where: short stacking energy: -97.896 Base-Backbone interact. energy: 2.946 local terms energy: -142.634707 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -298.298782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.298782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.298782 (E_RNA) where: Base-Base interactions energy: -179.121 where: short stacking energy: -89.408 Base-Backbone interact. energy: -0.557 local terms energy: -118.620833 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -174.278825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.278825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.278825 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -52.385 Base-Backbone interact. energy: -0.005 local terms energy: -105.660614 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: 3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -671.118988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.118988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.118988 (E_RNA) where: Base-Base interactions energy: -470.104 where: short stacking energy: -196.864 Base-Backbone interact. energy: -0.962 local terms energy: -200.052378 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -622.826041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.826041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.826041 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -192.090 Base-Backbone interact. energy: -1.278 local terms energy: -195.931689 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -564.912762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.912762 (E_RNA) where: Base-Base interactions energy: -379.471 where: short stacking energy: -156.532 Base-Backbone interact. energy: -1.632 local terms energy: -183.809471 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -480.906671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.906671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.906671 (E_RNA) where: Base-Base interactions energy: -327.790 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.570 local terms energy: -152.546434 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -421.683547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.683547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.683547 (E_RNA) where: Base-Base interactions energy: -262.583 where: short stacking energy: -127.991 Base-Backbone interact. energy: -0.486 local terms energy: -158.614794 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -343.502293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.502293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.502293 (E_RNA) where: Base-Base interactions energy: -211.464 where: short stacking energy: -104.768 Base-Backbone interact. energy: 0.569 local terms energy: -132.607261 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -270.634995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.634995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.634995 (E_RNA) where: Base-Base interactions energy: -137.262 where: short stacking energy: -79.726 Base-Backbone interact. energy: 0.376 local terms energy: -133.748233 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -155.541295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.541295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.541295 (E_RNA) where: Base-Base interactions energy: -46.843 where: short stacking energy: -29.854 Base-Backbone interact. energy: -0.693 local terms energy: -108.005014 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: 0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -657.623082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.623082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.623082 (E_RNA) where: Base-Base interactions energy: -457.108 where: short stacking energy: -201.810 Base-Backbone interact. energy: -0.873 local terms energy: -199.642146 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -55.422 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: 425 Temperature: 0.964286 Total energy: -622.476105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.476105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.476105 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -187.778 Base-Backbone interact. energy: -2.236 local terms energy: -190.104571 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -544.697423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.697423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.697423 (E_RNA) where: Base-Base interactions energy: -366.982 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.071 local terms energy: -177.644262 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -40.756 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: 2 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -495.264786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.264786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.264786 (E_RNA) where: Base-Base interactions energy: -339.251 where: short stacking energy: -145.800 Base-Backbone interact. energy: 0.492 local terms energy: -156.506218 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -412.695363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.695363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.695363 (E_RNA) where: Base-Base interactions energy: -258.579 where: short stacking energy: -117.162 Base-Backbone interact. energy: -1.260 local terms energy: -152.856527 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -355.426588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.426588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.426588 (E_RNA) where: Base-Base interactions energy: -220.364 where: short stacking energy: -99.433 Base-Backbone interact. energy: -1.476 local terms energy: -133.586602 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -273.857931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.857931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.857931 (E_RNA) where: Base-Base interactions energy: -153.594 where: short stacking energy: -88.234 Base-Backbone interact. energy: 0.097 local terms energy: -120.360816 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -24.492 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -196.625523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.625523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.625523 (E_RNA) where: Base-Base interactions energy: -77.676 where: short stacking energy: -71.632 Base-Backbone interact. energy: 1.328 local terms energy: -120.277091 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -2.219 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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -662.947567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.947567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.947567 (E_RNA) where: Base-Base interactions energy: -457.713 where: short stacking energy: -200.477 Base-Backbone interact. energy: 0.148 local terms energy: -205.381895 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -626.661982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.661982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.661982 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -173.138 Base-Backbone interact. energy: 0.198 local terms energy: -187.776811 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -522.820292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.820292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.820292 (E_RNA) where: Base-Base interactions energy: -342.056 where: short stacking energy: -142.718 Base-Backbone interact. energy: -1.277 local terms energy: -179.487889 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -33.244 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: 2 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -477.748694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.748694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.748694 (E_RNA) where: Base-Base interactions energy: -308.022 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.511 local terms energy: -169.215490 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -396.087965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.087965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.087965 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -139.303 Base-Backbone interact. energy: -1.034 local terms energy: -141.769192 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -32.759 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: 1 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -413.236740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.236740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.236740 (E_RNA) where: Base-Base interactions energy: -262.912 where: short stacking energy: -108.906 Base-Backbone interact. energy: 3.782 local terms energy: -154.106779 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -262.789144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.789144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.789144 (E_RNA) where: Base-Base interactions energy: -129.402 where: short stacking energy: -66.382 Base-Backbone interact. energy: -1.124 local terms energy: -132.263751 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -159.727812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.727812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.727812 (E_RNA) where: Base-Base interactions energy: -68.659 where: short stacking energy: -61.967 Base-Backbone interact. energy: -1.474 local terms energy: -89.594026 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: 10.221 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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -665.337079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.337079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.337079 (E_RNA) where: Base-Base interactions energy: -467.307 where: short stacking energy: -199.081 Base-Backbone interact. energy: 0.289 local terms energy: -198.319014 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -58.170 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: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -629.421531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.421531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.421531 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -177.220 Base-Backbone interact. energy: -0.294 local terms energy: -200.332114 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -541.605695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.605695 (E_RNA) where: Base-Base interactions energy: -365.549 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.153 local terms energy: -175.904225 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -487.872797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.872797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.872797 (E_RNA) where: Base-Base interactions energy: -318.902 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.757 local terms energy: -168.213386 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -360.586006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.586006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.586006 (E_RNA) where: Base-Base interactions energy: -214.705 where: short stacking energy: -123.648 Base-Backbone interact. energy: -0.626 local terms energy: -145.255011 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -428.264331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.264331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.264331 (E_RNA) where: Base-Base interactions energy: -264.350 where: short stacking energy: -123.360 Base-Backbone interact. energy: -2.063 local terms energy: -161.852122 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -265.776109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.776109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.776109 (E_RNA) where: Base-Base interactions energy: -149.945 where: short stacking energy: -76.994 Base-Backbone interact. energy: -1.386 local terms energy: -114.445157 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -24.249 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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -191.534711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.534711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.534711 (E_RNA) where: Base-Base interactions energy: -76.579 where: short stacking energy: -67.948 Base-Backbone interact. energy: -0.345 local terms energy: -114.611012 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -3.432 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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -657.564731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.564731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.564731 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -188.485 Base-Backbone interact. energy: -0.300 local terms energy: -212.871067 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -635.148929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.148929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.148929 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -192.945 Base-Backbone interact. energy: -0.308 local terms energy: -197.400871 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -547.204007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.204007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.204007 (E_RNA) where: Base-Base interactions energy: -368.778 where: short stacking energy: -151.815 Base-Backbone interact. energy: -1.687 local terms energy: -176.738759 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -515.851238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.851238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.851238 (E_RNA) where: Base-Base interactions energy: -348.054 where: short stacking energy: -156.140 Base-Backbone interact. energy: -1.501 local terms energy: -166.296224 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -38.331 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: 428 Temperature: 1.157143 Total energy: -407.767366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.767366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.767366 (E_RNA) where: Base-Base interactions energy: -243.978 where: short stacking energy: -118.942 Base-Backbone interact. energy: 1.234 local terms energy: -165.023530 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -25.039 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: 8 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -334.179247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.179247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.179247 (E_RNA) where: Base-Base interactions energy: -192.902 where: short stacking energy: -106.608 Base-Backbone interact. energy: 0.205 local terms energy: -141.481728 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -26.727 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: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -273.553676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.553676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.553676 (E_RNA) where: Base-Base interactions energy: -142.513 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.877 local terms energy: -130.163522 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -5.281 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -157.317093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.317093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.317093 (E_RNA) where: Base-Base interactions energy: -52.790 where: short stacking energy: -44.877 Base-Backbone interact. energy: 0.225 local terms energy: -104.752606 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: 10.589 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: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -669.685605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.685605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.685605 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -201.184 Base-Backbone interact. energy: -0.872 local terms energy: -218.858155 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -57.415 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: 429 Temperature: 0.964286 Total energy: -614.095103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.095103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.095103 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -176.825 Base-Backbone interact. energy: -1.744 local terms energy: -193.146165 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -560.222430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.222430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.222430 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -166.004 Base-Backbone interact. energy: -1.245 local terms energy: -180.857603 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -45.947 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: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -512.837462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.837462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.837462 (E_RNA) where: Base-Base interactions energy: -342.843 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.589 local terms energy: -169.405656 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -38.252 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -414.420238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.420238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.420238 (E_RNA) where: Base-Base interactions energy: -253.376 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.029 local terms energy: -161.015293 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -334.714577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.714577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.714577 (E_RNA) where: Base-Base interactions energy: -206.160 where: short stacking energy: -99.670 Base-Backbone interact. energy: 0.931 local terms energy: -129.485439 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -259.346867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.346867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.346867 (E_RNA) where: Base-Base interactions energy: -139.220 where: short stacking energy: -76.179 Base-Backbone interact. energy: -1.154 local terms energy: -118.972745 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -160.273298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.273298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.273298 (E_RNA) where: Base-Base interactions energy: -66.713 where: short stacking energy: -54.770 Base-Backbone interact. energy: -1.312 local terms energy: -92.248257 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -669.266472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.266472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.266472 (E_RNA) where: Base-Base interactions energy: -468.222 where: short stacking energy: -192.486 Base-Backbone interact. energy: 0.306 local terms energy: -201.349620 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -614.506558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.506558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.506558 (E_RNA) where: Base-Base interactions energy: -425.454 where: short stacking energy: -181.592 Base-Backbone interact. energy: -0.886 local terms energy: -188.165975 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -562.930094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.930094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930094 (E_RNA) where: Base-Base interactions energy: -380.731 where: short stacking energy: -177.599 Base-Backbone interact. energy: -0.784 local terms energy: -181.414772 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -531.015652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.015652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.015652 (E_RNA) where: Base-Base interactions energy: -370.408 where: short stacking energy: -160.176 Base-Backbone interact. energy: -1.918 local terms energy: -158.690239 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -32.660 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: 430 Temperature: 1.157143 Total energy: -419.668075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.668075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.668075 (E_RNA) where: Base-Base interactions energy: -275.602 where: short stacking energy: -110.973 Base-Backbone interact. energy: 0.847 local terms energy: -144.913198 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -20.375 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: 8 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -326.088819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.088819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.088819 (E_RNA) where: Base-Base interactions energy: -196.017 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.835 local terms energy: -129.236311 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -304.762562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.762562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.762562 (E_RNA) where: Base-Base interactions energy: -168.795 where: short stacking energy: -90.217 Base-Backbone interact. energy: -0.884 local terms energy: -135.083321 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -168.013241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.013241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.013241 (E_RNA) where: Base-Base interactions energy: -69.186 where: short stacking energy: -56.781 Base-Backbone interact. energy: -0.017 local terms energy: -98.810180 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: 5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -680.933154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.933154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.933154 (E_RNA) where: Base-Base interactions energy: -463.967 where: short stacking energy: -201.917 Base-Backbone interact. energy: 4.931 local terms energy: -221.897745 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -622.828526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.828526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.828526 (E_RNA) where: Base-Base interactions energy: -421.545 where: short stacking energy: -178.281 Base-Backbone interact. energy: -1.504 local terms energy: -199.779224 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -553.332199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.332199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.332199 (E_RNA) where: Base-Base interactions energy: -363.398 where: short stacking energy: -150.642 Base-Backbone interact. energy: -1.718 local terms energy: -188.216759 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -535.454835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.454835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.454835 (E_RNA) where: Base-Base interactions energy: -359.188 where: short stacking energy: -160.019 Base-Backbone interact. energy: -1.887 local terms energy: -174.379951 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -434.581960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.581960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.581960 (E_RNA) where: Base-Base interactions energy: -276.511 where: short stacking energy: -126.248 Base-Backbone interact. energy: 0.163 local terms energy: -158.233957 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -28.658 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: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -367.108263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.108263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.108263 (E_RNA) where: Base-Base interactions energy: -216.843 where: short stacking energy: -106.385 Base-Backbone interact. energy: -0.322 local terms energy: -149.942823 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -250.352200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.352200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.352200 (E_RNA) where: Base-Base interactions energy: -124.248 where: short stacking energy: -66.223 Base-Backbone interact. energy: 0.559 local terms energy: -126.663453 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -183.724823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.724823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.724823 (E_RNA) where: Base-Base interactions energy: -71.939 where: short stacking energy: -67.422 Base-Backbone interact. energy: -0.632 local terms energy: -111.153443 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -24.121 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -663.402242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.402242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.402242 (E_RNA) where: Base-Base interactions energy: -459.770 where: short stacking energy: -191.878 Base-Backbone interact. energy: 0.340 local terms energy: -203.971535 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -57.786 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: 3 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -630.328843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.328843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.328843 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -191.372 Base-Backbone interact. energy: -1.142 local terms energy: -191.930561 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -559.418527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.418527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.418527 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -164.209 Base-Backbone interact. energy: -1.319 local terms energy: -181.965203 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -525.581381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.581381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.581381 (E_RNA) where: Base-Base interactions energy: -355.857 where: short stacking energy: -141.429 Base-Backbone interact. energy: -1.005 local terms energy: -168.719940 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -427.835971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.835971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.835971 (E_RNA) where: Base-Base interactions energy: -269.190 where: short stacking energy: -115.459 Base-Backbone interact. energy: -1.236 local terms energy: -157.410113 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -379.746509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.746509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.746509 (E_RNA) where: Base-Base interactions energy: -220.529 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.972 local terms energy: -158.245433 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -23.602 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: 7 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -265.587098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.587098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.587098 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -87.626 Base-Backbone interact. energy: -1.419 local terms energy: -114.249754 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -148.223584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.223584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.223584 (E_RNA) where: Base-Base interactions energy: -66.499 where: short stacking energy: -62.498 Base-Backbone interact. energy: -1.283 local terms energy: -80.441171 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: 5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -667.454703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.454703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.454703 (E_RNA) where: Base-Base interactions energy: -468.328 where: short stacking energy: -199.724 Base-Backbone interact. energy: -0.744 local terms energy: -198.382266 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -55.729 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: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -612.856270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.856270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.856270 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.580 local terms energy: -192.366408 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -552.843604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843604 (E_RNA) where: Base-Base interactions energy: -366.119 where: short stacking energy: -156.966 Base-Backbone interact. energy: -1.513 local terms energy: -185.212018 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -523.275350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.275350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.275350 (E_RNA) where: Base-Base interactions energy: -370.947 where: short stacking energy: -139.029 Base-Backbone interact. energy: 2.176 local terms energy: -154.504249 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -428.177911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.177911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.177911 (E_RNA) where: Base-Base interactions energy: -267.383 where: short stacking energy: -112.208 Base-Backbone interact. energy: -1.275 local terms energy: -159.520457 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -347.687740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.687740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.687740 (E_RNA) where: Base-Base interactions energy: -194.004 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.755 local terms energy: -152.929089 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -290.111382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.111382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.111382 (E_RNA) where: Base-Base interactions energy: -162.859 where: short stacking energy: -87.218 Base-Backbone interact. energy: 0.381 local terms energy: -127.632791 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -176.236478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.236478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.236478 (E_RNA) where: Base-Base interactions energy: -78.408 where: short stacking energy: -58.871 Base-Backbone interact. energy: 2.510 local terms energy: -100.337995 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -670.573145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.573145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.573145 (E_RNA) where: Base-Base interactions energy: -461.993 where: short stacking energy: -201.579 Base-Backbone interact. energy: -1.207 local terms energy: -207.373948 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -54.572 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -619.650405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.650405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.650405 (E_RNA) where: Base-Base interactions energy: -406.605 where: short stacking energy: -178.212 Base-Backbone interact. energy: -0.826 local terms energy: -212.220010 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -543.036040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.036040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036040 (E_RNA) where: Base-Base interactions energy: -373.355 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.634 local terms energy: -169.047308 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -43.420 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: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -529.280659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.280659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.280659 (E_RNA) where: Base-Base interactions energy: -371.602 where: short stacking energy: -145.214 Base-Backbone interact. energy: -1.394 local terms energy: -156.285244 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -419.731604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.731604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.731604 (E_RNA) where: Base-Base interactions energy: -280.018 where: short stacking energy: -118.978 Base-Backbone interact. energy: -1.594 local terms energy: -138.120109 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -349.300469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.300469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.300469 (E_RNA) where: Base-Base interactions energy: -206.843 where: short stacking energy: -111.010 Base-Backbone interact. energy: 1.349 local terms energy: -143.805898 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -265.263702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.263702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.263702 (E_RNA) where: Base-Base interactions energy: -141.731 where: short stacking energy: -71.421 Base-Backbone interact. energy: 1.988 local terms energy: -125.520794 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -3.773 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: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -170.147968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.147968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.147968 (E_RNA) where: Base-Base interactions energy: -63.962 where: short stacking energy: -54.880 Base-Backbone interact. energy: -0.657 local terms energy: -105.529474 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: 1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -646.694250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.694250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.694250 (E_RNA) where: Base-Base interactions energy: -441.731 where: short stacking energy: -193.173 Base-Backbone interact. energy: 0.018 local terms energy: -204.981649 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -626.494505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.494505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.494505 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -191.981 Base-Backbone interact. energy: 0.200 local terms energy: -196.958663 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -541.148224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.148224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.148224 (E_RNA) where: Base-Base interactions energy: -366.335 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.936 local terms energy: -173.877264 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.124 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: 5 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -527.611624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.611624 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -142.570 Base-Backbone interact. energy: -2.612 local terms energy: -168.975655 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -437.062583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.062583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.062583 (E_RNA) where: Base-Base interactions energy: -281.508 where: short stacking energy: -110.963 Base-Backbone interact. energy: -1.323 local terms energy: -154.230819 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -347.435087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.435087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.435087 (E_RNA) where: Base-Base interactions energy: -212.444 where: short stacking energy: -104.343 Base-Backbone interact. energy: -0.551 local terms energy: -134.439881 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -19.277 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: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -257.370944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.370944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.370944 (E_RNA) where: Base-Base interactions energy: -132.886 where: short stacking energy: -65.771 Base-Backbone interact. energy: -2.288 local terms energy: -122.196214 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -169.666237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.666237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.666237 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -45.720 Base-Backbone interact. energy: 0.234 local terms energy: -118.783175 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.330 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: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -669.814959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.814959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.814959 (E_RNA) where: Base-Base interactions energy: -453.536 where: short stacking energy: -190.956 Base-Backbone interact. energy: -0.764 local terms energy: -215.514817 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -606.214782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.214782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.214782 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -187.054 Base-Backbone interact. energy: 0.004 local terms energy: -188.422659 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -541.568050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568050 (E_RNA) where: Base-Base interactions energy: -363.909 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.318 local terms energy: -177.340710 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -540.397670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.397670 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.820 local terms energy: -156.720484 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -32.945 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: 8 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -357.989602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.989602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.989602 (E_RNA) where: Base-Base interactions energy: -211.332 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.706 local terms energy: -145.951064 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -13.519 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -416.651383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.651383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.651383 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -125.008 Base-Backbone interact. energy: 0.799 local terms energy: -156.888015 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -243.594200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.594200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.594200 (E_RNA) where: Base-Base interactions energy: -129.259 where: short stacking energy: -70.045 Base-Backbone interact. energy: 1.489 local terms energy: -115.824266 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -16.996 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: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -146.591249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.591249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.591249 (E_RNA) where: Base-Base interactions energy: -66.259 where: short stacking energy: -52.401 Base-Backbone interact. energy: -1.060 local terms energy: -79.272025 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: 6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -665.753615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.753615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.753615 (E_RNA) where: Base-Base interactions energy: -453.536 where: short stacking energy: -191.961 Base-Backbone interact. energy: -0.262 local terms energy: -211.955973 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -58.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -614.733354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.733354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.733354 (E_RNA) where: Base-Base interactions energy: -419.966 where: short stacking energy: -189.792 Base-Backbone interact. energy: 0.315 local terms energy: -195.082157 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -529.970977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.970977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.970977 (E_RNA) where: Base-Base interactions energy: -350.747 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.478 local terms energy: -178.745603 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -44.264 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: 5 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -532.545962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.545962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.545962 (E_RNA) where: Base-Base interactions energy: -365.750 where: short stacking energy: -148.832 Base-Backbone interact. energy: 1.146 local terms energy: -167.942542 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -375.992041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.992041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.992041 (E_RNA) where: Base-Base interactions energy: -228.966 where: short stacking energy: -120.238 Base-Backbone interact. energy: -1.026 local terms energy: -145.999524 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -407.846053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.846053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.846053 (E_RNA) where: Base-Base interactions energy: -260.840 where: short stacking energy: -125.209 Base-Backbone interact. energy: -1.527 local terms energy: -145.478638 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -24.627 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: 7 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -263.689499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.689499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.689499 (E_RNA) where: Base-Base interactions energy: -150.677 where: short stacking energy: -81.889 Base-Backbone interact. energy: 3.126 local terms energy: -116.138861 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -162.328604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.328604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.328604 (E_RNA) where: Base-Base interactions energy: -77.903 where: short stacking energy: -50.150 Base-Backbone interact. energy: -2.412 local terms energy: -82.013833 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: 13.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -660.864836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.864836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.864836 (E_RNA) where: Base-Base interactions energy: -457.783 where: short stacking energy: -190.484 Base-Backbone interact. energy: 0.695 local terms energy: -203.776357 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -613.880670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.880670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.880670 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -185.028 Base-Backbone interact. energy: 0.085 local terms energy: -194.320848 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -532.390139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.390139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.390139 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -145.795 Base-Backbone interact. energy: 0.703 local terms energy: -163.045041 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -562.869680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869680 (E_RNA) where: Base-Base interactions energy: -376.634 where: short stacking energy: -174.636 Base-Backbone interact. energy: -1.505 local terms energy: -184.731656 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -418.988176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.988176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.988176 (E_RNA) where: Base-Base interactions energy: -258.843 where: short stacking energy: -126.944 Base-Backbone interact. energy: -0.229 local terms energy: -159.916246 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -26.504 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: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -369.356089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.356089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.356089 (E_RNA) where: Base-Base interactions energy: -222.810 where: short stacking energy: -117.308 Base-Backbone interact. energy: -1.029 local terms energy: -145.516392 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -248.585486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.585486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.585486 (E_RNA) where: Base-Base interactions energy: -133.239 where: short stacking energy: -82.254 Base-Backbone interact. energy: 0.779 local terms energy: -116.126138 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -14.501 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -159.541953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.541953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.541953 (E_RNA) where: Base-Base interactions energy: -61.377 where: short stacking energy: -56.052 Base-Backbone interact. energy: -0.540 local terms energy: -97.625056 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: 7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -662.699080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.699080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.699080 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -194.375 Base-Backbone interact. energy: -0.734 local terms energy: -221.141980 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -618.288937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.288937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.288937 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -171.639 Base-Backbone interact. energy: -1.125 local terms energy: -198.003041 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -47.676 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: 5 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -549.457313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.457313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.457313 (E_RNA) where: Base-Base interactions energy: -368.986 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.864 local terms energy: -179.607682 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -548.586910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.586910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.586910 (E_RNA) where: Base-Base interactions energy: -364.133 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.192 local terms energy: -184.261737 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -409.961476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.961476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.961476 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -123.259 Base-Backbone interact. energy: -0.919 local terms energy: -156.570187 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -370.035313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.035313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.035313 (E_RNA) where: Base-Base interactions energy: -215.975 where: short stacking energy: -104.484 Base-Backbone interact. energy: -1.121 local terms energy: -152.939073 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -252.916180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.916180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.916180 (E_RNA) where: Base-Base interactions energy: -132.948 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.538 local terms energy: -119.430474 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -203.058050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.058050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.058050 (E_RNA) where: Base-Base interactions energy: -90.982 where: short stacking energy: -63.405 Base-Backbone interact. energy: 0.607 local terms energy: -112.683041 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -15.614 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: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -664.978706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.978706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.978706 (E_RNA) where: Base-Base interactions energy: -445.622 where: short stacking energy: -193.078 Base-Backbone interact. energy: -0.434 local terms energy: -218.922376 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -623.966695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.966695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.966695 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -183.644 Base-Backbone interact. energy: -0.764 local terms energy: -201.348934 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -573.798098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.798098 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.057 local terms energy: -185.190773 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -43.565 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: 5 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -549.248767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.248767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248767 (E_RNA) where: Base-Base interactions energy: -377.987 where: short stacking energy: -156.522 Base-Backbone interact. energy: -2.126 local terms energy: -169.136300 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -400.255896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.255896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.255896 (E_RNA) where: Base-Base interactions energy: -266.332 where: short stacking energy: -123.301 Base-Backbone interact. energy: -0.944 local terms energy: -132.979813 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -23.128 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: 8 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -362.630247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.630247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.630247 (E_RNA) where: Base-Base interactions energy: -216.477 where: short stacking energy: -113.958 Base-Backbone interact. energy: -1.279 local terms energy: -144.873962 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -242.956720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.956720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.956720 (E_RNA) where: Base-Base interactions energy: -129.533 where: short stacking energy: -72.256 Base-Backbone interact. energy: -0.602 local terms energy: -112.821351 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -24.552 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -158.296943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.296943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.296943 (E_RNA) where: Base-Base interactions energy: -59.461 where: short stacking energy: -47.993 Base-Backbone interact. energy: -0.331 local terms energy: -98.505620 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: 10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -663.688894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.688894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.688894 (E_RNA) where: Base-Base interactions energy: -447.914 where: short stacking energy: -199.523 Base-Backbone interact. energy: 0.366 local terms energy: -216.140672 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -57.510 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: 441 Temperature: 0.964286 Total energy: -599.257932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.257932 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.625 local terms energy: -197.104630 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -44.125 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: 2 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -585.081951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.081951 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -178.652 Base-Backbone interact. energy: -0.681 local terms energy: -197.812148 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -503.489719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.489719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489719 (E_RNA) where: Base-Base interactions energy: -338.102 where: short stacking energy: -150.303 Base-Backbone interact. energy: 0.789 local terms energy: -166.177412 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -406.204974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.204974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.204974 (E_RNA) where: Base-Base interactions energy: -267.672 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.955 local terms energy: -137.577916 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -13.235 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -373.602178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.602178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.602178 (E_RNA) where: Base-Base interactions energy: -229.009 where: short stacking energy: -116.237 Base-Backbone interact. energy: 3.141 local terms energy: -147.734499 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -19.712 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: 7 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -278.927146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.927146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.927146 (E_RNA) where: Base-Base interactions energy: -139.544 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.747 local terms energy: -138.635433 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -23.686 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -155.174995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.174995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.174995 (E_RNA) where: Base-Base interactions energy: -44.192 where: short stacking energy: -41.333 Base-Backbone interact. energy: -1.009 local terms energy: -109.974462 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: 18.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -667.959786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.959786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.959786 (E_RNA) where: Base-Base interactions energy: -450.344 where: short stacking energy: -197.960 Base-Backbone interact. energy: -0.520 local terms energy: -217.095967 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -617.556634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.556634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.556634 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -188.724 Base-Backbone interact. energy: 0.219 local terms energy: -188.890752 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -50.096 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -558.977462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.977462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.977462 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.286 local terms energy: -186.607289 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -48.400 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: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -508.860829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.860829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.860829 (E_RNA) where: Base-Base interactions energy: -340.712 where: short stacking energy: -152.958 Base-Backbone interact. energy: -1.164 local terms energy: -166.984521 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -401.526720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.526720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.526720 (E_RNA) where: Base-Base interactions energy: -260.790 where: short stacking energy: -127.854 Base-Backbone interact. energy: 2.492 local terms energy: -143.228891 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -381.563401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.563401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.563401 (E_RNA) where: Base-Base interactions energy: -248.302 where: short stacking energy: -125.251 Base-Backbone interact. energy: -1.040 local terms energy: -132.221385 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -30.532 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: 7 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -298.982424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.982424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.982424 (E_RNA) where: Base-Base interactions energy: -164.535 where: short stacking energy: -74.948 Base-Backbone interact. energy: -0.674 local terms energy: -133.773766 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -155.642763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.642763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.642763 (E_RNA) where: Base-Base interactions energy: -49.695 where: short stacking energy: -36.429 Base-Backbone interact. energy: -0.935 local terms energy: -105.012554 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: 13.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -665.842855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.842855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.842855 (E_RNA) where: Base-Base interactions energy: -454.370 where: short stacking energy: -191.552 Base-Backbone interact. energy: -0.416 local terms energy: -211.056699 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -630.863470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.863470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.863470 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -183.117 Base-Backbone interact. energy: -0.091 local terms energy: -195.668007 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -49.782 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: 2 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -562.091121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.091121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091121 (E_RNA) where: Base-Base interactions energy: -377.522 where: short stacking energy: -168.314 Base-Backbone interact. energy: -1.301 local terms energy: -183.267740 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -499.309545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.309545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.309545 (E_RNA) where: Base-Base interactions energy: -346.118 where: short stacking energy: -139.872 Base-Backbone interact. energy: 0.259 local terms energy: -153.450207 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -411.574477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.574477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.574477 (E_RNA) where: Base-Base interactions energy: -258.001 where: short stacking energy: -122.378 Base-Backbone interact. energy: 1.033 local terms energy: -154.606789 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -25.581 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: 8 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -401.095264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.095264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.095264 (E_RNA) where: Base-Base interactions energy: -259.150 where: short stacking energy: -136.996 Base-Backbone interact. energy: 0.335 local terms energy: -142.280087 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -302.736055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.736055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.736055 (E_RNA) where: Base-Base interactions energy: -162.426 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.990 local terms energy: -139.320588 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -141.575148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.575148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.575148 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.673 local terms energy: -89.149298 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: 4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -644.193508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.193508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.193508 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -180.098 Base-Backbone interact. energy: -0.096 local terms energy: -208.014881 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -51.109 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -626.757992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.757992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.757992 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -179.218 Base-Backbone interact. energy: -2.029 local terms energy: -197.745177 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -47.980 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: 2 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -556.581931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.581931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.581931 (E_RNA) where: Base-Base interactions energy: -385.214 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.727 local terms energy: -170.640559 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -511.649485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.649485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649485 (E_RNA) where: Base-Base interactions energy: -348.351 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.921 local terms energy: -162.377988 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -423.913530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.913530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.913530 (E_RNA) where: Base-Base interactions energy: -278.453 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.597 local terms energy: -144.863960 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -342.102231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.102231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.102231 (E_RNA) where: Base-Base interactions energy: -219.337 where: short stacking energy: -118.696 Base-Backbone interact. energy: 0.484 local terms energy: -123.249444 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -17.461 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: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -142.078571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.078571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.078571 (E_RNA) where: Base-Base interactions energy: -36.233 where: short stacking energy: -29.615 Base-Backbone interact. energy: 0.904 local terms energy: -106.750200 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: 12.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -263.503986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.503986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.503986 (E_RNA) where: Base-Base interactions energy: -166.969 where: short stacking energy: -73.050 Base-Backbone interact. energy: -0.930 local terms energy: -95.605343 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: 1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -664.206001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.206001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.206001 (E_RNA) where: Base-Base interactions energy: -457.417 where: short stacking energy: -206.032 Base-Backbone interact. energy: -0.447 local terms energy: -206.342148 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -58.593 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: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -624.131027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.131027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.131027 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -184.084 Base-Backbone interact. energy: -0.321 local terms energy: -186.829014 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -45.016 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: 2 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -568.065312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.065312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065312 (E_RNA) where: Base-Base interactions energy: -375.374 where: short stacking energy: -177.056 Base-Backbone interact. energy: -0.931 local terms energy: -191.760253 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -50.542 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: 5 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -517.590662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.590662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.590662 (E_RNA) where: Base-Base interactions energy: -351.964 where: short stacking energy: -143.036 Base-Backbone interact. energy: -1.147 local terms energy: -164.479412 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -37.770 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: 445 Temperature: 1.157143 Total energy: -408.317222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.317222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.317222 (E_RNA) where: Base-Base interactions energy: -265.992 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.517 local terms energy: -141.807853 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -18.827 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: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -340.970304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.970304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.970304 (E_RNA) where: Base-Base interactions energy: -210.645 where: short stacking energy: -106.759 Base-Backbone interact. energy: -0.661 local terms energy: -129.664840 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -11.209 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -221.718442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.718442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.718442 (E_RNA) where: Base-Base interactions energy: -99.155 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.272 local terms energy: -122.290944 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -262.883583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.883583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.883583 (E_RNA) where: Base-Base interactions energy: -149.271 where: short stacking energy: -77.472 Base-Backbone interact. energy: -0.443 local terms energy: -113.170063 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -17.242 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -663.013534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.013534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.013534 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.965 local terms energy: -211.829113 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -618.130641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.130641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.130641 (E_RNA) where: Base-Base interactions energy: -420.999 where: short stacking energy: -183.475 Base-Backbone interact. energy: -1.289 local terms energy: -195.842600 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -46.840 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: 2 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -566.026686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026686 (E_RNA) where: Base-Base interactions energy: -373.762 where: short stacking energy: -179.201 Base-Backbone interact. energy: -1.190 local terms energy: -191.074677 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -46.341 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: 5 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -522.492323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.492323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.492323 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -143.632 Base-Backbone interact. energy: 1.609 local terms energy: -170.829886 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -405.463441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.463441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.463441 (E_RNA) where: Base-Base interactions energy: -256.441 where: short stacking energy: -133.513 Base-Backbone interact. energy: 0.569 local terms energy: -149.591392 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -342.471774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.471774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.471774 (E_RNA) where: Base-Base interactions energy: -203.372 where: short stacking energy: -94.005 Base-Backbone interact. energy: -1.418 local terms energy: -137.681813 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -264.794425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.794425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.794425 (E_RNA) where: Base-Base interactions energy: -151.701 where: short stacking energy: -82.355 Base-Backbone interact. energy: 7.306 local terms energy: -120.399737 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -4.714 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: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -166.648818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.648818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.648818 (E_RNA) where: Base-Base interactions energy: -55.092 where: short stacking energy: -36.740 Base-Backbone interact. energy: 0.306 local terms energy: -111.863256 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: 7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -657.798517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.798517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.798517 (E_RNA) where: Base-Base interactions energy: -449.751 where: short stacking energy: -207.782 Base-Backbone interact. energy: -0.453 local terms energy: -207.594219 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -55.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -630.008362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.008362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.008362 (E_RNA) where: Base-Base interactions energy: -423.724 where: short stacking energy: -181.415 Base-Backbone interact. energy: 0.699 local terms energy: -206.983627 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -51.429 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: 2 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -573.323089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.323089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323089 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.682 local terms energy: -174.791092 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -45.257 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: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -520.284754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.284754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.284754 (E_RNA) where: Base-Base interactions energy: -346.148 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.397 local terms energy: -173.739532 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -407.054407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.054407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.054407 (E_RNA) where: Base-Base interactions energy: -260.682 where: short stacking energy: -127.479 Base-Backbone interact. energy: -0.993 local terms energy: -145.379881 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -20.773 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: 1 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -350.208948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.208948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.208948 (E_RNA) where: Base-Base interactions energy: -202.543 where: short stacking energy: -110.315 Base-Backbone interact. energy: -0.294 local terms energy: -147.371453 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.972 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -281.683766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.683766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.683766 (E_RNA) where: Base-Base interactions energy: -141.806 where: short stacking energy: -70.758 Base-Backbone interact. energy: -2.159 local terms energy: -137.719311 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -20.809 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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -161.089151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.089151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.089151 (E_RNA) where: Base-Base interactions energy: -68.367 where: short stacking energy: -63.462 Base-Backbone interact. energy: 1.867 local terms energy: -94.588842 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -0.880 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -650.295677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.295677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.295677 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -193.040 Base-Backbone interact. energy: -0.365 local terms energy: -208.977775 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -634.389268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.389268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.389268 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -182.659 Base-Backbone interact. energy: -0.293 local terms energy: -200.734660 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -48.401 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: 2 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -582.042434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.042434 (E_RNA) where: Base-Base interactions energy: -392.708 where: short stacking energy: -176.687 Base-Backbone interact. energy: -1.190 local terms energy: -188.144196 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -43.990 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: 5 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -507.735107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.735107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.735107 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.674 local terms energy: -159.081351 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -365.404770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.404770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.404770 (E_RNA) where: Base-Base interactions energy: -211.350 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.604 local terms energy: -153.450772 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -27.001 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: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -375.477129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.477129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.477129 (E_RNA) where: Base-Base interactions energy: -245.038 where: short stacking energy: -110.812 Base-Backbone interact. energy: -1.108 local terms energy: -129.331076 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -255.198423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.198423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.198423 (E_RNA) where: Base-Base interactions energy: -133.590 where: short stacking energy: -65.681 Base-Backbone interact. energy: 1.245 local terms energy: -122.853676 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -152.406805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.406805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.406805 (E_RNA) where: Base-Base interactions energy: -37.185 where: short stacking energy: -27.715 Base-Backbone interact. energy: 2.144 local terms energy: -117.365718 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: 11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -663.580850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.580850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.580850 (E_RNA) where: Base-Base interactions energy: -450.943 where: short stacking energy: -195.299 Base-Backbone interact. energy: -0.476 local terms energy: -212.161302 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -610.978728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.978728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.978728 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -175.690 Base-Backbone interact. energy: 0.740 local terms energy: -193.231053 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.300 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: 2 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -558.292328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.292328 (E_RNA) where: Base-Base interactions energy: -376.257 where: short stacking energy: -164.073 Base-Backbone interact. energy: -1.015 local terms energy: -181.020394 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -532.476849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.476849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.476849 (E_RNA) where: Base-Base interactions energy: -368.414 where: short stacking energy: -150.321 Base-Backbone interact. energy: -1.534 local terms energy: -162.529476 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -29.642 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: 1 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -373.270187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.270187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.270187 (E_RNA) where: Base-Base interactions energy: -225.143 where: short stacking energy: -130.360 Base-Backbone interact. energy: 0.858 local terms energy: -148.985402 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.093 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -355.322561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.322561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.322561 (E_RNA) where: Base-Base interactions energy: -221.400 where: short stacking energy: -113.094 Base-Backbone interact. energy: 1.338 local terms energy: -135.260660 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -16.663 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: 7 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -269.618156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.618156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.618156 (E_RNA) where: Base-Base interactions energy: -139.940 where: short stacking energy: -62.622 Base-Backbone interact. energy: -0.656 local terms energy: -129.023011 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.304 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -162.750695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.750695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.750695 (E_RNA) where: Base-Base interactions energy: -54.562 where: short stacking energy: -55.314 Base-Backbone interact. energy: 1.654 local terms energy: -109.843276 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.415 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -664.547922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.547922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.547922 (E_RNA) where: Base-Base interactions energy: -456.003 where: short stacking energy: -208.519 Base-Backbone interact. energy: -0.132 local terms energy: -208.412616 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -617.523046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.523046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.523046 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -177.327 Base-Backbone interact. energy: -0.809 local terms energy: -182.886145 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.504 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: 2 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -560.733619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.733619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733619 (E_RNA) where: Base-Base interactions energy: -372.477 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.780 local terms energy: -187.476216 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -519.688915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.688915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.688915 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.837 local terms energy: -166.231473 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -362.771357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.771357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.771357 (E_RNA) where: Base-Base interactions energy: -219.756 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.692 local terms energy: -142.323750 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -329.434401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.434401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.434401 (E_RNA) where: Base-Base interactions energy: -198.383 where: short stacking energy: -99.004 Base-Backbone interact. energy: 0.702 local terms energy: -131.753593 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -260.544252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.544252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.544252 (E_RNA) where: Base-Base interactions energy: -146.480 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.327 local terms energy: -113.737142 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -8.598 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -186.472642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.472642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.472642 (E_RNA) where: Base-Base interactions energy: -72.035 where: short stacking energy: -72.035 Base-Backbone interact. energy: 1.947 local terms energy: -116.385257 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -0.701 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: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -669.483478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.483478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.483478 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -194.843 Base-Backbone interact. energy: -0.703 local terms energy: -218.329717 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -635.891085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.891085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.891085 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -183.468 Base-Backbone interact. energy: -0.136 local terms energy: -193.340547 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -547.600059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.600059 (E_RNA) where: Base-Base interactions energy: -365.387 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.611 local terms energy: -181.601607 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -38.252 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: 5 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -507.283727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.283727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.283727 (E_RNA) where: Base-Base interactions energy: -341.363 where: short stacking energy: -132.099 Base-Backbone interact. energy: 0.188 local terms energy: -166.108917 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -384.812660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.812660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.812660 (E_RNA) where: Base-Base interactions energy: -254.089 where: short stacking energy: -109.098 Base-Backbone interact. energy: -1.490 local terms energy: -129.234235 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -329.848192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.848192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.848192 (E_RNA) where: Base-Base interactions energy: -202.701 where: short stacking energy: -95.135 Base-Backbone interact. energy: -0.670 local terms energy: -126.477389 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -272.029177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.029177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.029177 (E_RNA) where: Base-Base interactions energy: -149.546 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.191 local terms energy: -122.292451 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -155.768479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.768479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.768479 (E_RNA) where: Base-Base interactions energy: -59.412 where: short stacking energy: -51.049 Base-Backbone interact. energy: -0.187 local terms energy: -96.169260 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: 2.944 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -675.243617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.243617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.243617 (E_RNA) where: Base-Base interactions energy: -468.713 where: short stacking energy: -196.852 Base-Backbone interact. energy: 0.187 local terms energy: -206.717855 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -58.294 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: 452 Temperature: 0.964286 Total energy: -630.127583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.127583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.127583 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -179.048 Base-Backbone interact. energy: -2.392 local terms energy: -192.353435 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -50.307 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: 2 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -560.363593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.363593 (E_RNA) where: Base-Base interactions energy: -364.730 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.570 local terms energy: -195.063206 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -528.158797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.158797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.158797 (E_RNA) where: Base-Base interactions energy: -365.634 where: short stacking energy: -158.188 Base-Backbone interact. energy: 2.541 local terms energy: -165.066062 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -406.740206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.740206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.740206 (E_RNA) where: Base-Base interactions energy: -254.106 where: short stacking energy: -114.897 Base-Backbone interact. energy: -0.482 local terms energy: -152.153041 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -332.191666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.191666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.191666 (E_RNA) where: Base-Base interactions energy: -215.766 where: short stacking energy: -94.481 Base-Backbone interact. energy: 1.149 local terms energy: -117.573772 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -286.591630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.591630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.591630 (E_RNA) where: Base-Base interactions energy: -150.985 where: short stacking energy: -78.793 Base-Backbone interact. energy: -1.414 local terms energy: -134.192113 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -13.456 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -171.394875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.394875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.394875 (E_RNA) where: Base-Base interactions energy: -66.270 where: short stacking energy: -62.877 Base-Backbone interact. energy: 1.681 local terms energy: -106.805892 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -677.572034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.572034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.572034 (E_RNA) where: Base-Base interactions energy: -450.987 where: short stacking energy: -209.012 Base-Backbone interact. energy: -0.411 local terms energy: -226.174389 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -622.560593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.560593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.560593 (E_RNA) where: Base-Base interactions energy: -435.932 where: short stacking energy: -185.982 Base-Backbone interact. energy: -0.159 local terms energy: -186.470272 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -53.652 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: 2 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -557.579874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.579874 (E_RNA) where: Base-Base interactions energy: -362.271 where: short stacking energy: -178.665 Base-Backbone interact. energy: -0.617 local terms energy: -194.691625 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -50.756 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: 5 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -540.074326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.074326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.074326 (E_RNA) where: Base-Base interactions energy: -368.098 where: short stacking energy: -152.183 Base-Backbone interact. energy: -1.306 local terms energy: -170.671028 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -38.671 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: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -407.025266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.025266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.025266 (E_RNA) where: Base-Base interactions energy: -253.341 where: short stacking energy: -127.908 Base-Backbone interact. energy: -1.664 local terms energy: -152.020173 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -292.384512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.384512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.384512 (E_RNA) where: Base-Base interactions energy: -166.056 where: short stacking energy: -104.494 Base-Backbone interact. energy: -1.562 local terms energy: -124.766606 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -307.410148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.410148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.410148 (E_RNA) where: Base-Base interactions energy: -195.571 where: short stacking energy: -85.116 Base-Backbone interact. energy: 1.375 local terms energy: -113.213900 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -155.930302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.930302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.930302 (E_RNA) where: Base-Base interactions energy: -36.565 where: short stacking energy: -28.941 Base-Backbone interact. energy: -0.763 local terms energy: -118.603071 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -15.245 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -681.705533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.705533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.705533 (E_RNA) where: Base-Base interactions energy: -476.969 where: short stacking energy: -198.923 Base-Backbone interact. energy: -0.442 local terms energy: -204.294317 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -55.955 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: 454 Temperature: 0.964286 Total energy: -609.321644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.321644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.321644 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -188.947 Base-Backbone interact. energy: 0.393 local terms energy: -183.693710 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.116 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: 5 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -531.333028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.333028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.333028 (E_RNA) where: Base-Base interactions energy: -354.152 where: short stacking energy: -149.245 Base-Backbone interact. energy: -2.405 local terms energy: -174.775565 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -41.382 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -551.854168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.854168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854168 (E_RNA) where: Base-Base interactions energy: -369.848 where: short stacking energy: -187.133 Base-Backbone interact. energy: -0.746 local terms energy: -181.260545 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -405.981387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.981387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.981387 (E_RNA) where: Base-Base interactions energy: -256.722 where: short stacking energy: -115.252 Base-Backbone interact. energy: -0.559 local terms energy: -148.699499 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -17.895 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: 7 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -299.487936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.487936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.487936 (E_RNA) where: Base-Base interactions energy: -160.806 where: short stacking energy: -99.387 Base-Backbone interact. energy: -1.137 local terms energy: -137.545506 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -295.461889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.461889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.461889 (E_RNA) where: Base-Base interactions energy: -166.568 where: short stacking energy: -88.990 Base-Backbone interact. energy: -2.061 local terms energy: -126.832129 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -7.445 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -179.825573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.825573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.825573 (E_RNA) where: Base-Base interactions energy: -82.319 where: short stacking energy: -49.939 Base-Backbone interact. energy: -0.370 local terms energy: -97.135892 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: 11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -671.451433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.451433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.451433 (E_RNA) where: Base-Base interactions energy: -463.993 where: short stacking energy: -197.784 Base-Backbone interact. energy: 0.230 local terms energy: -207.687830 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -55.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -606.938230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938230 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -187.837 Base-Backbone interact. energy: -0.477 local terms energy: -182.183915 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -51.553 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -547.590101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.590101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.590101 (E_RNA) where: Base-Base interactions energy: -362.867 where: short stacking energy: -160.292 Base-Backbone interact. energy: -2.507 local terms energy: -182.215549 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -539.299598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.299598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.299598 (E_RNA) where: Base-Base interactions energy: -354.360 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.404 local terms energy: -184.535562 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -47.739 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: 8 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -390.189280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.189280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.189280 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -121.004 Base-Backbone interact. energy: -0.331 local terms energy: -128.364692 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -309.378837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.378837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.378837 (E_RNA) where: Base-Base interactions energy: -181.293 where: short stacking energy: -87.035 Base-Backbone interact. energy: -1.726 local terms energy: -126.360055 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: 1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -309.663263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.663263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.663263 (E_RNA) where: Base-Base interactions energy: -189.173 where: short stacking energy: -80.546 Base-Backbone interact. energy: -0.151 local terms energy: -120.339428 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -175.444192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.444192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.444192 (E_RNA) where: Base-Base interactions energy: -82.849 where: short stacking energy: -48.978 Base-Backbone interact. energy: -1.556 local terms energy: -91.038548 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: 10.570 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: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -684.143631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.143631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.143631 (E_RNA) where: Base-Base interactions energy: -474.257 where: short stacking energy: -194.562 Base-Backbone interact. energy: -0.589 local terms energy: -209.297842 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -595.918888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918888 (E_RNA) where: Base-Base interactions energy: -406.381 where: short stacking energy: -178.211 Base-Backbone interact. energy: -0.336 local terms energy: -189.201859 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -557.918288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.918288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.918288 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -187.817 Base-Backbone interact. energy: -0.326 local terms energy: -183.604090 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -537.882406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.882406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.882406 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -163.357 Base-Backbone interact. energy: -1.035 local terms energy: -167.446809 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -327.187709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.187709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.187709 (E_RNA) where: Base-Base interactions energy: -173.712 where: short stacking energy: -110.268 Base-Backbone interact. energy: -2.146 local terms energy: -151.330546 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -17.072 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: 8 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -373.699098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.699098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.699098 (E_RNA) where: Base-Base interactions energy: -241.152 where: short stacking energy: -116.856 Base-Backbone interact. energy: 5.977 local terms energy: -138.524067 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -19.049 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: 1 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -312.621637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.621637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.621637 (E_RNA) where: Base-Base interactions energy: -180.127 where: short stacking energy: -99.827 Base-Backbone interact. energy: -0.302 local terms energy: -132.192029 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -181.686206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.686206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.686206 (E_RNA) where: Base-Base interactions energy: -64.816 where: short stacking energy: -35.542 Base-Backbone interact. energy: -0.530 local terms energy: -116.340622 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: 2.135 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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -671.023721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.023721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.023721 (E_RNA) where: Base-Base interactions energy: -460.950 where: short stacking energy: -191.582 Base-Backbone interact. energy: 1.243 local terms energy: -211.316673 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -610.664851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.664851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.664851 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -185.663 Base-Backbone interact. energy: -0.361 local terms energy: -184.431957 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -576.022590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.022590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022590 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -182.812 Base-Backbone interact. energy: -1.379 local terms energy: -199.194179 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -534.250778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.250778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.250778 (E_RNA) where: Base-Base interactions energy: -354.032 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.327 local terms energy: -179.891344 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -343.306513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.306513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.306513 (E_RNA) where: Base-Base interactions energy: -203.666 where: short stacking energy: -119.402 Base-Backbone interact. energy: -0.422 local terms energy: -139.218038 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -355.109099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.109099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.109099 (E_RNA) where: Base-Base interactions energy: -216.410 where: short stacking energy: -104.118 Base-Backbone interact. energy: 4.744 local terms energy: -143.443404 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -304.123675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.123675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.123675 (E_RNA) where: Base-Base interactions energy: -166.066 where: short stacking energy: -77.237 Base-Backbone interact. energy: -1.360 local terms energy: -136.697681 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -213.090272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.090272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.090272 (E_RNA) where: Base-Base interactions energy: -98.568 where: short stacking energy: -66.528 Base-Backbone interact. energy: 0.105 local terms energy: -114.626808 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: 6.007 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -668.492788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.492788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.492788 (E_RNA) where: Base-Base interactions energy: -461.917 where: short stacking energy: -193.060 Base-Backbone interact. energy: -1.975 local terms energy: -204.600810 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -605.549245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549245 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -192.358 Base-Backbone interact. energy: 0.606 local terms energy: -182.147805 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -562.630994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.630994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.630994 (E_RNA) where: Base-Base interactions energy: -367.638 where: short stacking energy: -167.477 Base-Backbone interact. energy: 1.371 local terms energy: -196.363834 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -542.255414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.255414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.255414 (E_RNA) where: Base-Base interactions energy: -351.482 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.850 local terms energy: -189.923658 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -376.106293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.106293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.106293 (E_RNA) where: Base-Base interactions energy: -230.686 where: short stacking energy: -111.975 Base-Backbone interact. energy: 0.344 local terms energy: -145.763908 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -19.810 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: 7 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -313.347762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.347762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.347762 (E_RNA) where: Base-Base interactions energy: -176.418 where: short stacking energy: -106.266 Base-Backbone interact. energy: 0.015 local terms energy: -136.944542 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -19.496 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -315.550408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.550408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.550408 (E_RNA) where: Base-Base interactions energy: -194.404 where: short stacking energy: -110.666 Base-Backbone interact. energy: 2.522 local terms energy: -123.668515 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -204.555647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.555647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.555647 (E_RNA) where: Base-Base interactions energy: -87.368 where: short stacking energy: -56.560 Base-Backbone interact. energy: -0.092 local terms energy: -117.096152 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -660.113291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.113291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.113291 (E_RNA) where: Base-Base interactions energy: -462.357 where: short stacking energy: -194.368 Base-Backbone interact. energy: -0.448 local terms energy: -197.308144 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -618.832874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.832874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.832874 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -184.142 Base-Backbone interact. energy: -0.670 local terms energy: -198.102036 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -53.567 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -558.398712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.398712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.398712 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -165.383 Base-Backbone interact. energy: -1.313 local terms energy: -179.686149 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -527.945789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.945789 (E_RNA) where: Base-Base interactions energy: -368.230 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.276 local terms energy: -159.439580 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -402.884159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.884159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.884159 (E_RNA) where: Base-Base interactions energy: -245.100 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.024 local terms energy: -157.760124 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -329.214105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.214105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.214105 (E_RNA) where: Base-Base interactions energy: -181.774 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.221 local terms energy: -147.219114 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -13.015 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: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -268.245069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.245069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.245069 (E_RNA) where: Base-Base interactions energy: -154.866 where: short stacking energy: -73.025 Base-Backbone interact. energy: -1.117 local terms energy: -112.262061 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: 0.119 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -178.526746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.526746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.526746 (E_RNA) where: Base-Base interactions energy: -76.056 where: short stacking energy: -55.852 Base-Backbone interact. energy: -1.291 local terms energy: -101.179380 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -5.907 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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -653.006986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.006986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.006986 (E_RNA) where: Base-Base interactions energy: -455.319 where: short stacking energy: -187.291 Base-Backbone interact. energy: -0.212 local terms energy: -197.475262 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -618.215599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.215599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.215599 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -189.990 Base-Backbone interact. energy: -1.954 local terms energy: -194.407829 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -53.649 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: 2 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -568.700249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.700249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700249 (E_RNA) where: Base-Base interactions energy: -372.635 where: short stacking energy: -158.834 Base-Backbone interact. energy: 2.346 local terms energy: -198.411503 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -552.844766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.844766 (E_RNA) where: Base-Base interactions energy: -370.748 where: short stacking energy: -158.880 Base-Backbone interact. energy: -1.192 local terms energy: -180.904858 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -410.121429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.121429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.121429 (E_RNA) where: Base-Base interactions energy: -244.826 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.242 local terms energy: -165.053602 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -30.584 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: 7 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -313.664478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.664478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.664478 (E_RNA) where: Base-Base interactions energy: -180.537 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.849 local terms energy: -132.278660 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -16.883 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -272.830460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.830460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.830460 (E_RNA) where: Base-Base interactions energy: -162.196 where: short stacking energy: -92.680 Base-Backbone interact. energy: 6.231 local terms energy: -116.865498 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -4.817 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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -171.832433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.832433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.832433 (E_RNA) where: Base-Base interactions energy: -71.738 where: short stacking energy: -60.642 Base-Backbone interact. energy: 0.852 local terms energy: -100.946588 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: 2.161 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: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -639.028660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.028660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.028660 (E_RNA) where: Base-Base interactions energy: -446.377 where: short stacking energy: -184.127 Base-Backbone interact. energy: -0.091 local terms energy: -192.560187 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -634.811769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.811769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.811769 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -201.421 Base-Backbone interact. energy: -0.738 local terms energy: -198.962871 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -567.960942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.960942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960942 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.353 local terms energy: -174.068226 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -46.710 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: 5 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -538.608867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.608867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.608867 (E_RNA) where: Base-Base interactions energy: -360.081 where: short stacking energy: -153.137 Base-Backbone interact. energy: -1.184 local terms energy: -177.343732 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -40.487 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: 8 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -444.328988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.328988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.328988 (E_RNA) where: Base-Base interactions energy: -271.038 where: short stacking energy: -136.357 Base-Backbone interact. energy: 1.934 local terms energy: -175.224690 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -35.877 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: 7 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -295.321909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.321909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.321909 (E_RNA) where: Base-Base interactions energy: -157.135 where: short stacking energy: -84.651 Base-Backbone interact. energy: 3.103 local terms energy: -141.290807 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -12.225 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: 1 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -270.027320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.027320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.027320 (E_RNA) where: Base-Base interactions energy: -162.235 where: short stacking energy: -79.500 Base-Backbone interact. energy: -2.610 local terms energy: -105.181806 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -15.763 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -159.451773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.451773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.451773 (E_RNA) where: Base-Base interactions energy: -56.708 where: short stacking energy: -46.930 Base-Backbone interact. energy: 3.717 local terms energy: -106.461327 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: 2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -637.451466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.451466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.451466 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -190.067 Base-Backbone interact. energy: -0.503 local terms energy: -212.955299 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -637.670932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.670932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.670932 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -188.012 Base-Backbone interact. energy: -0.498 local terms energy: -200.694870 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -52.484 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: 2 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -580.419251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.419251 (E_RNA) where: Base-Base interactions energy: -388.998 where: short stacking energy: -186.034 Base-Backbone interact. energy: -0.103 local terms energy: -191.318223 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.917 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -545.388547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.388547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.388547 (E_RNA) where: Base-Base interactions energy: -368.689 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.377 local terms energy: -176.322737 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -393.331842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.331842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.331842 (E_RNA) where: Base-Base interactions energy: -243.442 where: short stacking energy: -128.842 Base-Backbone interact. energy: 0.282 local terms energy: -150.171409 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.490 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: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -307.203043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.203043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.203043 (E_RNA) where: Base-Base interactions energy: -163.009 where: short stacking energy: -95.882 Base-Backbone interact. energy: -0.981 local terms energy: -143.212481 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -18.707 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: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -289.004586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.004586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.004586 (E_RNA) where: Base-Base interactions energy: -167.200 where: short stacking energy: -76.836 Base-Backbone interact. energy: -1.493 local terms energy: -120.311585 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -153.686469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.686469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.686469 (E_RNA) where: Base-Base interactions energy: -49.115 where: short stacking energy: -34.431 Base-Backbone interact. energy: -1.540 local terms energy: -103.031788 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: 11.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -625.390990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.390990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.390990 (E_RNA) where: Base-Base interactions energy: -426.594 where: short stacking energy: -195.149 Base-Backbone interact. energy: 0.618 local terms energy: -199.415403 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -648.581494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.581494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.581494 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -193.644 Base-Backbone interact. energy: -0.185 local terms energy: -206.633756 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -572.224257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.224257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.224257 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -184.554 Base-Backbone interact. energy: 0.158 local terms energy: -186.102308 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -510.917876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.917876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.917876 (E_RNA) where: Base-Base interactions energy: -346.664 where: short stacking energy: -150.043 Base-Backbone interact. energy: -1.360 local terms energy: -162.893818 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -345.663811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.663811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.663811 (E_RNA) where: Base-Base interactions energy: -210.687 where: short stacking energy: -92.326 Base-Backbone interact. energy: 0.033 local terms energy: -135.009144 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -19.180 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: 1 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -312.511848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.511848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.511848 (E_RNA) where: Base-Base interactions energy: -195.920 where: short stacking energy: -84.333 Base-Backbone interact. energy: -1.550 local terms energy: -115.041649 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -6.405 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: 7 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -286.462856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.462856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.462856 (E_RNA) where: Base-Base interactions energy: -149.168 where: short stacking energy: -77.364 Base-Backbone interact. energy: -1.143 local terms energy: -136.151829 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -160.639915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.639915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.639915 (E_RNA) where: Base-Base interactions energy: -80.072 where: short stacking energy: -58.871 Base-Backbone interact. energy: 2.422 local terms energy: -82.989855 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -18.005 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -678.064545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.064545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.064545 (E_RNA) where: Base-Base interactions energy: -449.719 where: short stacking energy: -194.549 Base-Backbone interact. energy: -1.215 local terms energy: -227.130169 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -54.290 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: 3 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -612.503782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.503782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503782 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -180.280 Base-Backbone interact. energy: 1.255 local terms energy: -196.202867 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -583.293516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.293516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293516 (E_RNA) where: Base-Base interactions energy: -391.634 where: short stacking energy: -183.369 Base-Backbone interact. energy: 0.397 local terms energy: -192.056550 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -521.524584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.524584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.524584 (E_RNA) where: Base-Base interactions energy: -363.175 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.328 local terms energy: -158.021849 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -370.414395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.414395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.414395 (E_RNA) where: Base-Base interactions energy: -228.162 where: short stacking energy: -101.575 Base-Backbone interact. energy: 0.341 local terms energy: -142.594340 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -301.119914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.119914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.119914 (E_RNA) where: Base-Base interactions energy: -172.960 where: short stacking energy: -80.928 Base-Backbone interact. energy: -0.560 local terms energy: -127.600341 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -10.287 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: 7 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -290.783552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.783552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.783552 (E_RNA) where: Base-Base interactions energy: -157.275 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.762 local terms energy: -132.747142 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -161.450763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.450763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.450763 (E_RNA) where: Base-Base interactions energy: -68.745 where: short stacking energy: -39.109 Base-Backbone interact. energy: 3.286 local terms energy: -95.991560 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: 17.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -654.173715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.173715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.173715 (E_RNA) where: Base-Base interactions energy: -462.553 where: short stacking energy: -211.915 Base-Backbone interact. energy: -0.060 local terms energy: -191.561079 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -52.445 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: 3 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -608.930165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.930165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930165 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -183.638 Base-Backbone interact. energy: -0.392 local terms energy: -186.372300 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -557.081403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081403 (E_RNA) where: Base-Base interactions energy: -375.346 where: short stacking energy: -177.646 Base-Backbone interact. energy: -0.571 local terms energy: -181.164150 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.361 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: 5 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -510.425132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.425132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.425132 (E_RNA) where: Base-Base interactions energy: -350.909 where: short stacking energy: -153.054 Base-Backbone interact. energy: -1.120 local terms energy: -158.396741 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -370.701979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.701979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.701979 (E_RNA) where: Base-Base interactions energy: -211.691 where: short stacking energy: -89.869 Base-Backbone interact. energy: 0.207 local terms energy: -159.217904 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -328.331149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.331149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.331149 (E_RNA) where: Base-Base interactions energy: -198.360 where: short stacking energy: -94.336 Base-Backbone interact. energy: 0.029 local terms energy: -130.000209 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -248.264162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.264162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.264162 (E_RNA) where: Base-Base interactions energy: -120.057 where: short stacking energy: -61.435 Base-Backbone interact. energy: -0.915 local terms energy: -127.292155 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -162.116849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.116849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.116849 (E_RNA) where: Base-Base interactions energy: -60.841 where: short stacking energy: -51.940 Base-Backbone interact. energy: -0.863 local terms energy: -100.412897 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -17.287 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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -667.847582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.847582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.847582 (E_RNA) where: Base-Base interactions energy: -451.946 where: short stacking energy: -193.367 Base-Backbone interact. energy: -0.059 local terms energy: -215.842752 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -56.070 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: 3 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -628.087246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.087246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.087246 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -186.924 Base-Backbone interact. energy: 0.458 local terms energy: -204.387219 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -557.905865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.905865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.905865 (E_RNA) where: Base-Base interactions energy: -370.618 where: short stacking energy: -170.355 Base-Backbone interact. energy: -1.382 local terms energy: -185.905929 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -501.975430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.975430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975430 (E_RNA) where: Base-Base interactions energy: -319.228 where: short stacking energy: -113.928 Base-Backbone interact. energy: -0.548 local terms energy: -182.199757 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -37.574 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: 466 Temperature: 1.157143 Total energy: -390.918858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.918858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.918858 (E_RNA) where: Base-Base interactions energy: -249.562 where: short stacking energy: -108.577 Base-Backbone interact. energy: 2.617 local terms energy: -143.974319 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -375.419331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.419331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.419331 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -137.956 Base-Backbone interact. energy: -2.720 local terms energy: -134.449424 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -27.969 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: 7 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -274.228639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.228639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.228639 (E_RNA) where: Base-Base interactions energy: -138.489 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.813 local terms energy: -134.926639 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -150.901697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.901697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.901697 (E_RNA) where: Base-Base interactions energy: -62.377 where: short stacking energy: -47.923 Base-Backbone interact. energy: 1.875 local terms energy: -90.400077 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: 9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -672.125989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.125989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.125989 (E_RNA) where: Base-Base interactions energy: -460.227 where: short stacking energy: -210.458 Base-Backbone interact. energy: 0.272 local terms energy: -212.171312 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -614.653385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.653385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.653385 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -186.714 Base-Backbone interact. energy: 5.080 local terms energy: -199.937671 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -555.246050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246050 (E_RNA) where: Base-Base interactions energy: -366.816 where: short stacking energy: -166.403 Base-Backbone interact. energy: -1.078 local terms energy: -187.352684 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -536.951609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.951609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.951609 (E_RNA) where: Base-Base interactions energy: -359.657 where: short stacking energy: -155.941 Base-Backbone interact. energy: 0.664 local terms energy: -177.958278 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -390.804359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.804359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.804359 (E_RNA) where: Base-Base interactions energy: -245.833 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.291 local terms energy: -144.679661 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -19.134 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: 7 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -290.226745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.226745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.226745 (E_RNA) where: Base-Base interactions energy: -152.342 where: short stacking energy: -82.357 Base-Backbone interact. energy: 0.034 local terms energy: -137.918371 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -377.182002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.182002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.182002 (E_RNA) where: Base-Base interactions energy: -229.581 where: short stacking energy: -105.221 Base-Backbone interact. energy: -1.208 local terms energy: -146.392534 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -25.848 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -151.513284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.513284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.513284 (E_RNA) where: Base-Base interactions energy: -41.893 where: short stacking energy: -35.464 Base-Backbone interact. energy: -0.629 local terms energy: -108.991538 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: 11.645 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -675.514498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.514498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.514498 (E_RNA) where: Base-Base interactions energy: -467.142 where: short stacking energy: -206.359 Base-Backbone interact. energy: 1.249 local terms energy: -209.620906 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -622.561995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.561995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.561995 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -182.775 Base-Backbone interact. energy: -0.861 local terms energy: -197.055153 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -535.704519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.704519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.704519 (E_RNA) where: Base-Base interactions energy: -354.086 where: short stacking energy: -150.808 Base-Backbone interact. energy: -1.558 local terms energy: -180.060665 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -546.716622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.716622 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.998 local terms energy: -177.613904 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -373.195091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.195091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.195091 (E_RNA) where: Base-Base interactions energy: -242.724 where: short stacking energy: -106.991 Base-Backbone interact. energy: -0.814 local terms energy: -129.657881 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -22.656 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: 7 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -309.364324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.364324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.364324 (E_RNA) where: Base-Base interactions energy: -171.629 where: short stacking energy: -90.066 Base-Backbone interact. energy: -0.036 local terms energy: -137.699064 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -370.413652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.413652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.413652 (E_RNA) where: Base-Base interactions energy: -224.909 where: short stacking energy: -114.249 Base-Backbone interact. energy: 2.242 local terms energy: -147.746441 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -150.128011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.128011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.128011 (E_RNA) where: Base-Base interactions energy: -52.579 where: short stacking energy: -45.430 Base-Backbone interact. energy: 0.063 local terms energy: -97.611847 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: 16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -665.084082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.084082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.084082 (E_RNA) where: Base-Base interactions energy: -457.130 where: short stacking energy: -203.561 Base-Backbone interact. energy: -0.129 local terms energy: -207.824880 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -615.377231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.377231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.377231 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -176.338 Base-Backbone interact. energy: 1.625 local terms energy: -206.105924 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -532.979390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.979390 (E_RNA) where: Base-Base interactions energy: -350.090 where: short stacking energy: -150.379 Base-Backbone interact. energy: -2.183 local terms energy: -180.706642 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -543.016917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.016917 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -170.034 Base-Backbone interact. energy: 2.072 local terms energy: -178.433343 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -403.190954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.190954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.190954 (E_RNA) where: Base-Base interactions energy: -233.203 where: short stacking energy: -119.251 Base-Backbone interact. energy: -1.033 local terms energy: -168.955254 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -352.733062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.733062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.733062 (E_RNA) where: Base-Base interactions energy: -209.335 where: short stacking energy: -100.618 Base-Backbone interact. energy: -0.620 local terms energy: -142.777655 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -16.098 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -303.517649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.517649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.517649 (E_RNA) where: Base-Base interactions energy: -165.175 where: short stacking energy: -92.299 Base-Backbone interact. energy: -0.283 local terms energy: -138.059737 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -161.626766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.626766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.626766 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -44.955 Base-Backbone interact. energy: -1.583 local terms energy: -112.098591 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: 7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -663.860201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.860201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.860201 (E_RNA) where: Base-Base interactions energy: -455.303 where: short stacking energy: -206.148 Base-Backbone interact. energy: 0.162 local terms energy: -208.719412 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -56.904 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: 3 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -624.691524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.691524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.691524 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -192.976 Base-Backbone interact. energy: 2.006 local terms energy: -196.283044 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -544.706419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.706419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.706419 (E_RNA) where: Base-Base interactions energy: -359.039 where: short stacking energy: -156.691 Base-Backbone interact. energy: 1.023 local terms energy: -186.690626 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -521.669530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.669530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.669530 (E_RNA) where: Base-Base interactions energy: -343.798 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.632 local terms energy: -177.239322 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -342.007994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.007994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.007994 (E_RNA) where: Base-Base interactions energy: -215.799 where: short stacking energy: -115.119 Base-Backbone interact. energy: -0.694 local terms energy: -125.514238 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.129 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: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -367.123794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.123794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.123794 (E_RNA) where: Base-Base interactions energy: -219.203 where: short stacking energy: -98.687 Base-Backbone interact. energy: -2.076 local terms energy: -145.844998 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -287.896285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.896285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.896285 (E_RNA) where: Base-Base interactions energy: -151.384 where: short stacking energy: -85.982 Base-Backbone interact. energy: -1.077 local terms energy: -135.435865 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -12.616 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: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -180.017263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.017263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.017263 (E_RNA) where: Base-Base interactions energy: -54.399 where: short stacking energy: -44.081 Base-Backbone interact. energy: 1.733 local terms energy: -127.351686 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: 1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -672.734547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.734547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.734547 (E_RNA) where: Base-Base interactions energy: -458.101 where: short stacking energy: -198.961 Base-Backbone interact. energy: -1.104 local terms energy: -213.529689 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -642.440424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.440424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.440424 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -200.506 Base-Backbone interact. energy: -0.245 local terms energy: -205.822376 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -522.903191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.903191 (E_RNA) where: Base-Base interactions energy: -343.049 where: short stacking energy: -168.799 Base-Backbone interact. energy: -1.379 local terms energy: -178.475177 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -505.874051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.874051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.874051 (E_RNA) where: Base-Base interactions energy: -339.452 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.822 local terms energy: -165.600241 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -356.622814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.622814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.622814 (E_RNA) where: Base-Base interactions energy: -204.396 where: short stacking energy: -108.272 Base-Backbone interact. energy: -1.160 local terms energy: -151.066716 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -372.299723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.299723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.299723 (E_RNA) where: Base-Base interactions energy: -222.224 where: short stacking energy: -113.674 Base-Backbone interact. energy: -1.121 local terms energy: -148.954925 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -28.316 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: 7 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -295.778684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.778684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.778684 (E_RNA) where: Base-Base interactions energy: -157.655 where: short stacking energy: -77.489 Base-Backbone interact. energy: -1.337 local terms energy: -136.786926 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -11.727 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -186.830780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.830780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.830780 (E_RNA) where: Base-Base interactions energy: -60.355 where: short stacking energy: -58.054 Base-Backbone interact. energy: -0.414 local terms energy: -126.062108 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: 1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -674.251165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.251165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.251165 (E_RNA) where: Base-Base interactions energy: -468.657 where: short stacking energy: -208.844 Base-Backbone interact. energy: -0.131 local terms energy: -205.463187 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -54.445 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: 3 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -635.606642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.606642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.606642 (E_RNA) where: Base-Base interactions energy: -445.261 where: short stacking energy: -202.471 Base-Backbone interact. energy: 0.730 local terms energy: -191.076091 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -57.052 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: 2 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -537.577262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.577262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577262 (E_RNA) where: Base-Base interactions energy: -333.805 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.929 local terms energy: -202.843155 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -506.993967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.993967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.993967 (E_RNA) where: Base-Base interactions energy: -323.028 where: short stacking energy: -159.047 Base-Backbone interact. energy: -1.918 local terms energy: -182.048043 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -371.582387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.582387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.582387 (E_RNA) where: Base-Base interactions energy: -230.990 where: short stacking energy: -118.813 Base-Backbone interact. energy: -2.171 local terms energy: -138.420878 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -367.469029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.469029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.469029 (E_RNA) where: Base-Base interactions energy: -230.739 where: short stacking energy: -116.184 Base-Backbone interact. energy: -1.415 local terms energy: -135.315195 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -291.722168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.722168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.722168 (E_RNA) where: Base-Base interactions energy: -174.171 where: short stacking energy: -87.476 Base-Backbone interact. energy: -1.128 local terms energy: -116.423040 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -2.592 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: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -165.500404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.500404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.500404 (E_RNA) where: Base-Base interactions energy: -57.796 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.883 local terms energy: -106.821562 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -17.226 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: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -678.257446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.257446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.257446 (E_RNA) where: Base-Base interactions energy: -472.826 where: short stacking energy: -203.662 Base-Backbone interact. energy: -1.514 local terms energy: -203.917606 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -608.788909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.788909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.788909 (E_RNA) where: Base-Base interactions energy: -413.071 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.735 local terms energy: -194.983493 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -550.497454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.497454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.497454 (E_RNA) where: Base-Base interactions energy: -360.097 where: short stacking energy: -185.882 Base-Backbone interact. energy: -0.795 local terms energy: -189.605804 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -502.239218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.239218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.239218 (E_RNA) where: Base-Base interactions energy: -318.235 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.416 local terms energy: -183.588196 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -39.651 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: 1 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -363.566590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.566590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.566590 (E_RNA) where: Base-Base interactions energy: -232.522 where: short stacking energy: -118.083 Base-Backbone interact. energy: 2.456 local terms energy: -133.500577 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -379.034380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.034380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.034380 (E_RNA) where: Base-Base interactions energy: -238.707 where: short stacking energy: -114.755 Base-Backbone interact. energy: -1.446 local terms energy: -138.881843 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -24.327 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: 473 Temperature: 1.285714 Total energy: -283.969643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.969643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.969643 (E_RNA) where: Base-Base interactions energy: -158.147 where: short stacking energy: -78.185 Base-Backbone interact. energy: -1.278 local terms energy: -124.544609 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -4.034 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: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -192.908020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.908020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.908020 (E_RNA) where: Base-Base interactions energy: -66.652 where: short stacking energy: -61.855 Base-Backbone interact. energy: 1.773 local terms energy: -128.029028 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -664.987188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.987188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.987188 (E_RNA) where: Base-Base interactions energy: -474.367 where: short stacking energy: -205.917 Base-Backbone interact. energy: -0.979 local terms energy: -189.641799 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -613.350827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.350827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.350827 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.287 local terms energy: -199.819615 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -48.892 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: 5 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -560.339969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.339969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339969 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -192.045 Base-Backbone interact. energy: 1.062 local terms energy: -198.383550 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -504.865100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.865100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.865100 (E_RNA) where: Base-Base interactions energy: -315.573 where: short stacking energy: -159.516 Base-Backbone interact. energy: 0.170 local terms energy: -189.461714 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -407.312797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.312797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.312797 (E_RNA) where: Base-Base interactions energy: -269.427 where: short stacking energy: -128.981 Base-Backbone interact. energy: 0.094 local terms energy: -137.980297 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -23.324 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: 1 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -341.536995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.536995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.536995 (E_RNA) where: Base-Base interactions energy: -214.964 where: short stacking energy: -101.352 Base-Backbone interact. energy: 0.024 local terms energy: -126.597113 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -13.998 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: 7 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -254.902284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.902284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.902284 (E_RNA) where: Base-Base interactions energy: -141.670 where: short stacking energy: -69.802 Base-Backbone interact. energy: -0.423 local terms energy: -112.809382 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -20.040 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -176.600505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.600505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.600505 (E_RNA) where: Base-Base interactions energy: -69.825 where: short stacking energy: -65.355 Base-Backbone interact. energy: 0.248 local terms energy: -107.023778 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: 0.394 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: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -683.144691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.144691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.144691 (E_RNA) where: Base-Base interactions energy: -478.158 where: short stacking energy: -207.926 Base-Backbone interact. energy: -0.753 local terms energy: -204.233640 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -58.736 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: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -604.416551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.416551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.416551 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -179.713 Base-Backbone interact. energy: 0.780 local terms energy: -204.897759 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -540.970195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.970195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.970195 (E_RNA) where: Base-Base interactions energy: -359.178 where: short stacking energy: -183.029 Base-Backbone interact. energy: -0.659 local terms energy: -181.133459 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -488.927284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.927284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.927284 (E_RNA) where: Base-Base interactions energy: -309.942 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.930 local terms energy: -178.054754 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -405.935981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.935981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.935981 (E_RNA) where: Base-Base interactions energy: -256.437 where: short stacking energy: -142.700 Base-Backbone interact. energy: -1.279 local terms energy: -148.219999 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -272.819867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.819867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.819867 (E_RNA) where: Base-Base interactions energy: -158.648 where: short stacking energy: -82.504 Base-Backbone interact. energy: 2.669 local terms energy: -116.840780 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -2.379 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: 1 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -290.510521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.510521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.510521 (E_RNA) where: Base-Base interactions energy: -153.601 where: short stacking energy: -75.441 Base-Backbone interact. energy: 0.689 local terms energy: -137.598441 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -21.515 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -161.861878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.861878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.861878 (E_RNA) where: Base-Base interactions energy: -44.711 where: short stacking energy: -39.310 Base-Backbone interact. energy: 0.902 local terms energy: -118.052543 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: 5.023 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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -673.694591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.694591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.694591 (E_RNA) where: Base-Base interactions energy: -457.639 where: short stacking energy: -199.141 Base-Backbone interact. energy: -0.767 local terms energy: -215.288518 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -617.086957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.086957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.086957 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -184.641 Base-Backbone interact. energy: -0.386 local terms energy: -196.627801 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -535.246615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.246615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.246615 (E_RNA) where: Base-Base interactions energy: -360.988 where: short stacking energy: -170.054 Base-Backbone interact. energy: 0.088 local terms energy: -174.346892 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -513.255266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.255266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.255266 (E_RNA) where: Base-Base interactions energy: -328.997 where: short stacking energy: -152.420 Base-Backbone interact. energy: -1.437 local terms energy: -182.821921 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -390.377317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.377317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.377317 (E_RNA) where: Base-Base interactions energy: -239.957 where: short stacking energy: -111.895 Base-Backbone interact. energy: -0.446 local terms energy: -149.973785 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -336.750435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.750435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.750435 (E_RNA) where: Base-Base interactions energy: -190.170 where: short stacking energy: -109.332 Base-Backbone interact. energy: -0.509 local terms energy: -146.072173 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -12.935 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: 1 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -243.927051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.927051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.927051 (E_RNA) where: Base-Base interactions energy: -127.924 where: short stacking energy: -86.730 Base-Backbone interact. energy: 1.846 local terms energy: -117.849170 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -159.155576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.155576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.155576 (E_RNA) where: Base-Base interactions energy: -54.664 where: short stacking energy: -47.430 Base-Backbone interact. energy: 4.762 local terms energy: -109.254457 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -673.695643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.695643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.695643 (E_RNA) where: Base-Base interactions energy: -457.339 where: short stacking energy: -209.327 Base-Backbone interact. energy: -0.523 local terms energy: -215.833847 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -607.658884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.658884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.658884 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -168.977 Base-Backbone interact. energy: -1.231 local terms energy: -196.988564 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -536.983668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.983668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.983668 (E_RNA) where: Base-Base interactions energy: -363.781 where: short stacking energy: -157.902 Base-Backbone interact. energy: 1.506 local terms energy: -174.708997 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -41.352 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: 2 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -516.702547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702547 (E_RNA) where: Base-Base interactions energy: -347.502 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.690 local terms energy: -168.510558 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -399.943138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.943138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.943138 (E_RNA) where: Base-Base interactions energy: -256.999 where: short stacking energy: -115.289 Base-Backbone interact. energy: -1.482 local terms energy: -141.462534 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -287.446687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.446687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.446687 (E_RNA) where: Base-Base interactions energy: -154.947 where: short stacking energy: -78.635 Base-Backbone interact. energy: 1.625 local terms energy: -134.124804 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -253.056593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.056593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.056593 (E_RNA) where: Base-Base interactions energy: -137.075 where: short stacking energy: -86.705 Base-Backbone interact. energy: 2.222 local terms energy: -118.203479 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -172.214711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.214711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.214711 (E_RNA) where: Base-Base interactions energy: -74.724 where: short stacking energy: -50.880 Base-Backbone interact. energy: 1.279 local terms energy: -98.769873 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: 1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -671.983528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.983528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.983528 (E_RNA) where: Base-Base interactions energy: -462.113 where: short stacking energy: -198.869 Base-Backbone interact. energy: -0.541 local terms energy: -209.329524 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -58.453 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: 3 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -615.695949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.695949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.695949 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -187.536 Base-Backbone interact. energy: -0.435 local terms energy: -192.743338 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -47.719 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: 5 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -538.268406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.268406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.268406 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -159.169 Base-Backbone interact. energy: 0.792 local terms energy: -167.517371 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -506.773480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.773480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.773480 (E_RNA) where: Base-Base interactions energy: -315.098 where: short stacking energy: -145.524 Base-Backbone interact. energy: -1.037 local terms energy: -190.639195 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -432.271519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.271519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.271519 (E_RNA) where: Base-Base interactions energy: -283.598 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.212 local terms energy: -148.461539 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -303.114920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.114920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.114920 (E_RNA) where: Base-Base interactions energy: -173.984 where: short stacking energy: -84.083 Base-Backbone interact. energy: -1.395 local terms energy: -127.735518 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -255.178329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.178329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.178329 (E_RNA) where: Base-Base interactions energy: -138.485 where: short stacking energy: -83.834 Base-Backbone interact. energy: 0.821 local terms energy: -117.514563 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -165.878858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.878858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.878858 (E_RNA) where: Base-Base interactions energy: -47.722 where: short stacking energy: -43.765 Base-Backbone interact. energy: -0.550 local terms energy: -117.607038 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: 8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -671.794790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.794790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.794790 (E_RNA) where: Base-Base interactions energy: -461.475 where: short stacking energy: -214.516 Base-Backbone interact. energy: -0.372 local terms energy: -209.947490 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -615.374532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.374532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.374532 (E_RNA) where: Base-Base interactions energy: -423.613 where: short stacking energy: -187.894 Base-Backbone interact. energy: -0.435 local terms energy: -191.325895 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -47.719 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: 5 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -548.069938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.069938 (E_RNA) where: Base-Base interactions energy: -383.521 where: short stacking energy: -150.582 Base-Backbone interact. energy: 3.613 local terms energy: -168.161775 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -499.832497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.832497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.832497 (E_RNA) where: Base-Base interactions energy: -324.704 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.036 local terms energy: -175.092933 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -415.734338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.734338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.734338 (E_RNA) where: Base-Base interactions energy: -258.534 where: short stacking energy: -120.531 Base-Backbone interact. energy: -0.914 local terms energy: -156.285954 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -28.260 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: 7 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -322.356177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.356177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.356177 (E_RNA) where: Base-Base interactions energy: -190.888 where: short stacking energy: -97.310 Base-Backbone interact. energy: 2.974 local terms energy: -134.442719 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -16.436 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: 1 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -252.575554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.575554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.575554 (E_RNA) where: Base-Base interactions energy: -139.153 where: short stacking energy: -95.751 Base-Backbone interact. energy: 0.003 local terms energy: -113.425713 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -144.588001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.588001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.588001 (E_RNA) where: Base-Base interactions energy: -47.199 where: short stacking energy: -40.566 Base-Backbone interact. energy: -0.180 local terms energy: -97.209223 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: 11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -670.827951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.827951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.827951 (E_RNA) where: Base-Base interactions energy: -466.143 where: short stacking energy: -202.387 Base-Backbone interact. energy: -0.158 local terms energy: -204.526765 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -58.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -591.173828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.173828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.173828 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -168.725 Base-Backbone interact. energy: -1.679 local terms energy: -175.272403 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -43.309 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: 5 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -547.113563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113563 (E_RNA) where: Base-Base interactions energy: -362.235 where: short stacking energy: -155.650 Base-Backbone interact. energy: 0.055 local terms energy: -184.934384 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -528.902345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.902345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.902345 (E_RNA) where: Base-Base interactions energy: -345.072 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.345 local terms energy: -183.484505 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -380.984328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.984328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.984328 (E_RNA) where: Base-Base interactions energy: -234.073 where: short stacking energy: -120.560 Base-Backbone interact. energy: 2.784 local terms energy: -149.695708 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -292.919547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.919547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.919547 (E_RNA) where: Base-Base interactions energy: -161.014 where: short stacking energy: -88.128 Base-Backbone interact. energy: -0.490 local terms energy: -131.414827 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -11.618 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: 1 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -225.730880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.730880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.730880 (E_RNA) where: Base-Base interactions energy: -112.852 where: short stacking energy: -60.411 Base-Backbone interact. energy: -0.780 local terms energy: -112.099576 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: 3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -180.531179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.531179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.531179 (E_RNA) where: Base-Base interactions energy: -66.255 where: short stacking energy: -61.618 Base-Backbone interact. energy: -0.666 local terms energy: -113.610075 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 2.406 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: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -677.078202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.078202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.078202 (E_RNA) where: Base-Base interactions energy: -463.914 where: short stacking energy: -204.125 Base-Backbone interact. energy: -0.094 local terms energy: -213.071096 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -60.356 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: 3 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -616.195747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.195747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.195747 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -185.173 Base-Backbone interact. energy: 1.023 local terms energy: -186.998025 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -550.924820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.924820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.924820 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.379 local terms energy: -180.914374 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -528.820530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.820530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.820530 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -154.455 Base-Backbone interact. energy: -1.228 local terms energy: -173.305170 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -386.550535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.550535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.550535 (E_RNA) where: Base-Base interactions energy: -239.119 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.475 local terms energy: -146.956523 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -26.503 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: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -296.397380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.397380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.397380 (E_RNA) where: Base-Base interactions energy: -177.657 where: short stacking energy: -69.612 Base-Backbone interact. energy: -2.483 local terms energy: -116.257648 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -226.874068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.874068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.874068 (E_RNA) where: Base-Base interactions energy: -113.580 where: short stacking energy: -61.430 Base-Backbone interact. energy: 0.566 local terms energy: -113.859438 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -150.265724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.265724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.265724 (E_RNA) where: Base-Base interactions energy: -47.528 where: short stacking energy: -39.221 Base-Backbone interact. energy: -0.095 local terms energy: -102.642865 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: 8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -675.095546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.095546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.095546 (E_RNA) where: Base-Base interactions energy: -475.395 where: short stacking energy: -213.188 Base-Backbone interact. energy: 0.944 local terms energy: -200.644084 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -612.162330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.162330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.162330 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -181.074 Base-Backbone interact. energy: 0.647 local terms energy: -190.498205 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -544.531900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.531900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.531900 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -166.699 Base-Backbone interact. energy: 0.956 local terms energy: -167.913635 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -518.196874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.196874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.196874 (E_RNA) where: Base-Base interactions energy: -333.657 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.744 local terms energy: -183.795261 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -378.393397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.393397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.393397 (E_RNA) where: Base-Base interactions energy: -239.078 where: short stacking energy: -112.916 Base-Backbone interact. energy: 0.865 local terms energy: -140.180628 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -305.637764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.637764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.637764 (E_RNA) where: Base-Base interactions energy: -164.685 where: short stacking energy: -97.605 Base-Backbone interact. energy: -1.248 local terms energy: -139.704384 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -230.506185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.506185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.506185 (E_RNA) where: Base-Base interactions energy: -130.296 where: short stacking energy: -74.043 Base-Backbone interact. energy: -1.540 local terms energy: -98.669421 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -173.467094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.467094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.467094 (E_RNA) where: Base-Base interactions energy: -72.039 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.000 local terms energy: -101.428384 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -674.076426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.076426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.076426 (E_RNA) where: Base-Base interactions energy: -457.528 where: short stacking energy: -198.868 Base-Backbone interact. energy: -0.929 local terms energy: -215.619899 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -602.671814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671814 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -185.168 Base-Backbone interact. energy: -0.563 local terms energy: -176.510924 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -545.750503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.750503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750503 (E_RNA) where: Base-Base interactions energy: -362.140 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.207 local terms energy: -183.402783 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -524.010820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.010820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.010820 (E_RNA) where: Base-Base interactions energy: -354.333 where: short stacking energy: -163.708 Base-Backbone interact. energy: 0.969 local terms energy: -170.646956 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -371.797918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.797918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.797918 (E_RNA) where: Base-Base interactions energy: -227.907 where: short stacking energy: -113.039 Base-Backbone interact. energy: -1.321 local terms energy: -142.569775 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -22.466 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: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -283.183321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.183321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.183321 (E_RNA) where: Base-Base interactions energy: -142.338 where: short stacking energy: -90.456 Base-Backbone interact. energy: 0.609 local terms energy: -141.454716 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -333.607068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.607068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.607068 (E_RNA) where: Base-Base interactions energy: -196.073 where: short stacking energy: -97.702 Base-Backbone interact. energy: 0.271 local terms energy: -137.805478 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -29.409 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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -157.323380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.323380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.323380 (E_RNA) where: Base-Base interactions energy: -47.509 where: short stacking energy: -35.413 Base-Backbone interact. energy: -1.010 local terms energy: -108.804504 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: 8.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -681.453543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.453543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.453543 (E_RNA) where: Base-Base interactions energy: -464.007 where: short stacking energy: -208.352 Base-Backbone interact. energy: -0.128 local terms energy: -217.318951 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -61.417 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: 3 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -594.902126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.902126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902126 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -176.916 Base-Backbone interact. energy: 0.095 local terms energy: -166.409790 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -39.360 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: 5 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -552.952722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.952722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.952722 (E_RNA) where: Base-Base interactions energy: -375.354 where: short stacking energy: -160.737 Base-Backbone interact. energy: 0.564 local terms energy: -178.162904 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -517.365525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.365525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.365525 (E_RNA) where: Base-Base interactions energy: -343.437 where: short stacking energy: -141.619 Base-Backbone interact. energy: -1.096 local terms energy: -172.832016 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -412.191831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.191831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.191831 (E_RNA) where: Base-Base interactions energy: -244.290 where: short stacking energy: -126.816 Base-Backbone interact. energy: -0.468 local terms energy: -167.434042 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -277.176079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.176079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.176079 (E_RNA) where: Base-Base interactions energy: -130.258 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.872 local terms energy: -146.046238 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -300.095927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.095927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.095927 (E_RNA) where: Base-Base interactions energy: -161.569 where: short stacking energy: -76.824 Base-Backbone interact. energy: -0.804 local terms energy: -137.722772 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -13.993 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -198.130969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.130969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.130969 (E_RNA) where: Base-Base interactions energy: -95.623 where: short stacking energy: -43.969 Base-Backbone interact. energy: -0.636 local terms energy: -101.872557 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -19.088 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -660.236681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.236681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.236681 (E_RNA) where: Base-Base interactions energy: -446.586 where: short stacking energy: -190.079 Base-Backbone interact. energy: -0.641 local terms energy: -213.009815 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -607.076629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.076629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.076629 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -178.597 Base-Backbone interact. energy: -1.716 local terms energy: -177.701327 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -45.980 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: 5 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -530.351009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.351009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351009 (E_RNA) where: Base-Base interactions energy: -348.735 where: short stacking energy: -146.521 Base-Backbone interact. energy: 0.423 local terms energy: -182.039669 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -520.635866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.635866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.635866 (E_RNA) where: Base-Base interactions energy: -355.287 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.765 local terms energy: -164.583549 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -374.877968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.877968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.877968 (E_RNA) where: Base-Base interactions energy: -239.281 where: short stacking energy: -122.646 Base-Backbone interact. energy: -1.404 local terms energy: -134.192876 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -22.274 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -273.241515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.241515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.241515 (E_RNA) where: Base-Base interactions energy: -134.338 where: short stacking energy: -79.827 Base-Backbone interact. energy: -0.441 local terms energy: -138.462829 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -295.784927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.784927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.784927 (E_RNA) where: Base-Base interactions energy: -143.717 where: short stacking energy: -73.194 Base-Backbone interact. energy: -0.343 local terms energy: -151.724888 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -7.909 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -165.278732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.278732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.278732 (E_RNA) where: Base-Base interactions energy: -63.985 where: short stacking energy: -53.658 Base-Backbone interact. energy: -0.099 local terms energy: -101.195394 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: 8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -664.861542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.861542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.861542 (E_RNA) where: Base-Base interactions energy: -456.018 where: short stacking energy: -216.086 Base-Backbone interact. energy: -0.598 local terms energy: -208.246373 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -60.853 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: 3 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -634.610453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.610453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.610453 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.508 local terms energy: -198.112075 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -546.560288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.560288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.560288 (E_RNA) where: Base-Base interactions energy: -359.693 where: short stacking energy: -154.275 Base-Backbone interact. energy: -2.305 local terms energy: -184.561976 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -40.485 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: 5 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -474.443037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.443037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.443037 (E_RNA) where: Base-Base interactions energy: -316.247 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.299 local terms energy: -157.897937 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -39.289 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: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -354.206447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.206447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.206447 (E_RNA) where: Base-Base interactions energy: -217.942 where: short stacking energy: -110.657 Base-Backbone interact. energy: 0.425 local terms energy: -136.689542 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -17.111 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: 1 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -275.278647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.278647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.278647 (E_RNA) where: Base-Base interactions energy: -149.594 where: short stacking energy: -90.040 Base-Backbone interact. energy: -0.374 local terms energy: -125.310620 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -11.321 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: 486 Temperature: 1.285714 Total energy: -277.772169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.772169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.772169 (E_RNA) where: Base-Base interactions energy: -143.914 where: short stacking energy: -74.513 Base-Backbone interact. energy: 0.799 local terms energy: -134.657172 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -25.269 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -167.826425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.826425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.826425 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -58.461 Base-Backbone interact. energy: -1.865 local terms energy: -105.444690 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: 6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -667.551292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.551292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.551292 (E_RNA) where: Base-Base interactions energy: -453.965 where: short stacking energy: -216.909 Base-Backbone interact. energy: -0.170 local terms energy: -213.416051 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -62.795 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: 3 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -615.694014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.694014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.694014 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.574 local terms energy: -183.642692 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -42.493 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: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -527.635808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.635808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.635808 (E_RNA) where: Base-Base interactions energy: -354.833 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.942 local terms energy: -171.860898 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -38.280 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: 487 Temperature: 1.092857 Total energy: -473.234331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.234331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.234331 (E_RNA) where: Base-Base interactions energy: -311.529 where: short stacking energy: -138.928 Base-Backbone interact. energy: -1.001 local terms energy: -160.704417 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -34.863 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: 8 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -361.637666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.637666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.637666 (E_RNA) where: Base-Base interactions energy: -207.259 where: short stacking energy: -92.503 Base-Backbone interact. energy: -1.115 local terms energy: -153.263117 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -271.014422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.014422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.014422 (E_RNA) where: Base-Base interactions energy: -140.430 where: short stacking energy: -84.034 Base-Backbone interact. energy: -0.734 local terms energy: -129.849974 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.404 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: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -281.641574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.641574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.641574 (E_RNA) where: Base-Base interactions energy: -160.844 where: short stacking energy: -79.342 Base-Backbone interact. energy: 0.685 local terms energy: -121.482622 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -24.167 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: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -187.513545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.513545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.513545 (E_RNA) where: Base-Base interactions energy: -78.150 where: short stacking energy: -41.855 Base-Backbone interact. energy: -0.599 local terms energy: -108.764457 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: 13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -668.131360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.131360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.131360 (E_RNA) where: Base-Base interactions energy: -461.789 where: short stacking energy: -210.407 Base-Backbone interact. energy: -0.215 local terms energy: -206.127044 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -58.454 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: 488 Temperature: 0.964286 Total energy: -615.002468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.002468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.002468 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.754 local terms energy: -190.198628 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -528.810429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.810429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.810429 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.263 local terms energy: -170.849976 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -35.524 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: 5 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -495.642101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.642101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.642101 (E_RNA) where: Base-Base interactions energy: -327.221 where: short stacking energy: -140.929 Base-Backbone interact. energy: 1.088 local terms energy: -169.508229 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -32.158 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: 8 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -367.051198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.051198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.051198 (E_RNA) where: Base-Base interactions energy: -214.305 where: short stacking energy: -120.920 Base-Backbone interact. energy: 1.182 local terms energy: -153.927673 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -19.519 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: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -270.119734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.119734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.119734 (E_RNA) where: Base-Base interactions energy: -134.675 where: short stacking energy: -83.700 Base-Backbone interact. energy: 0.660 local terms energy: -136.105320 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -280.780943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.780943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.780943 (E_RNA) where: Base-Base interactions energy: -145.962 where: short stacking energy: -88.736 Base-Backbone interact. energy: -0.709 local terms energy: -134.109498 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -175.932456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.932456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.932456 (E_RNA) where: Base-Base interactions energy: -65.105 where: short stacking energy: -37.627 Base-Backbone interact. energy: -0.087 local terms energy: -110.740747 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: 13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -662.009465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.009465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.009465 (E_RNA) where: Base-Base interactions energy: -447.936 where: short stacking energy: -202.216 Base-Backbone interact. energy: 0.751 local terms energy: -214.824504 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -58.976 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: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -626.411705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.411705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.411705 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -170.602 Base-Backbone interact. energy: -1.140 local terms energy: -190.668034 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -539.708160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.708160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.708160 (E_RNA) where: Base-Base interactions energy: -354.401 where: short stacking energy: -144.738 Base-Backbone interact. energy: -1.139 local terms energy: -184.168821 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -483.285473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.285473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.285473 (E_RNA) where: Base-Base interactions energy: -315.776 where: short stacking energy: -140.463 Base-Backbone interact. energy: 2.224 local terms energy: -169.734018 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -378.052878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.052878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.052878 (E_RNA) where: Base-Base interactions energy: -227.452 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.257 local terms energy: -150.344021 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -18.824 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: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -293.059531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.059531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.059531 (E_RNA) where: Base-Base interactions energy: -163.264 where: short stacking energy: -88.323 Base-Backbone interact. energy: -1.272 local terms energy: -128.523143 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -32.262 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: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -266.321830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.321830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.321830 (E_RNA) where: Base-Base interactions energy: -146.163 where: short stacking energy: -74.355 Base-Backbone interact. energy: -0.981 local terms energy: -119.178352 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -12.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -161.115294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.115294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.115294 (E_RNA) where: Base-Base interactions energy: -45.185 where: short stacking energy: -44.278 Base-Backbone interact. energy: -0.133 local terms energy: -115.797490 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -682.149785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.149785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.149785 (E_RNA) where: Base-Base interactions energy: -466.187 where: short stacking energy: -209.684 Base-Backbone interact. energy: -0.466 local terms energy: -215.496666 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -621.374021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.374021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.374021 (E_RNA) where: Base-Base interactions energy: -449.345 where: short stacking energy: -170.113 Base-Backbone interact. energy: 0.385 local terms energy: -172.413853 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -543.062294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.062294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.062294 (E_RNA) where: Base-Base interactions energy: -359.980 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.434 local terms energy: -182.647722 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -495.991494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.991494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.991494 (E_RNA) where: Base-Base interactions energy: -324.862 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.434 local terms energy: -170.695681 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -382.366954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.366954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.366954 (E_RNA) where: Base-Base interactions energy: -229.179 where: short stacking energy: -106.193 Base-Backbone interact. energy: -2.044 local terms energy: -151.143910 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -302.411975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.411975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.411975 (E_RNA) where: Base-Base interactions energy: -167.874 where: short stacking energy: -93.499 Base-Backbone interact. energy: -0.531 local terms energy: -134.007261 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -222.069509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.069509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.069509 (E_RNA) where: Base-Base interactions energy: -121.610 where: short stacking energy: -63.817 Base-Backbone interact. energy: 0.908 local terms energy: -101.366836 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: 7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -163.756043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.756043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.756043 (E_RNA) where: Base-Base interactions energy: -62.155 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.872 local terms energy: -100.729210 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -663.897119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.897119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.897119 (E_RNA) where: Base-Base interactions energy: -459.104 where: short stacking energy: -214.861 Base-Backbone interact. energy: 0.627 local terms energy: -205.419376 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -620.117056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.117056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.117056 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.249 local terms energy: -192.446001 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -526.839674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.839674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.839674 (E_RNA) where: Base-Base interactions energy: -355.453 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.341 local terms energy: -171.045994 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -38.035 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -503.959968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.959968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.959968 (E_RNA) where: Base-Base interactions energy: -334.596 where: short stacking energy: -155.204 Base-Backbone interact. energy: 1.129 local terms energy: -170.493812 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -414.450388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.450388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.450388 (E_RNA) where: Base-Base interactions energy: -247.351 where: short stacking energy: -135.420 Base-Backbone interact. energy: -0.480 local terms energy: -166.619819 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -30.050 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: 7 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -290.702327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.702327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.702327 (E_RNA) where: Base-Base interactions energy: -173.488 where: short stacking energy: -99.349 Base-Backbone interact. energy: -1.605 local terms energy: -115.609281 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -240.893651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.893651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.893651 (E_RNA) where: Base-Base interactions energy: -121.605 where: short stacking energy: -72.908 Base-Backbone interact. energy: -0.057 local terms energy: -119.231493 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -190.279745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.279745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.279745 (E_RNA) where: Base-Base interactions energy: -63.790 where: short stacking energy: -60.352 Base-Backbone interact. energy: -0.802 local terms energy: -125.688610 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -682.233383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.233383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.233383 (E_RNA) where: Base-Base interactions energy: -468.277 where: short stacking energy: -212.242 Base-Backbone interact. energy: -0.150 local terms energy: -213.806555 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -625.347059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.347059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.347059 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -185.086 Base-Backbone interact. energy: -0.784 local terms energy: -185.618841 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -44.177 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: 2 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -536.367075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.367075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.367075 (E_RNA) where: Base-Base interactions energy: -363.784 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.997 local terms energy: -171.586309 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -485.557110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.557110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.557110 (E_RNA) where: Base-Base interactions energy: -327.325 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.905 local terms energy: -157.327124 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -37.567 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: 8 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -423.515996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.515996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.515996 (E_RNA) where: Base-Base interactions energy: -255.479 where: short stacking energy: -136.705 Base-Backbone interact. energy: -1.463 local terms energy: -166.574366 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -305.806694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.806694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.806694 (E_RNA) where: Base-Base interactions energy: -162.605 where: short stacking energy: -79.342 Base-Backbone interact. energy: -1.748 local terms energy: -141.453933 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -228.145811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.145811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.145811 (E_RNA) where: Base-Base interactions energy: -115.199 where: short stacking energy: -58.733 Base-Backbone interact. energy: -0.329 local terms energy: -112.618296 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: 2.927 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: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -162.105305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.105305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.105305 (E_RNA) where: Base-Base interactions energy: -56.367 where: short stacking energy: -53.168 Base-Backbone interact. energy: -0.735 local terms energy: -105.004123 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -2.812 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -672.957511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.957511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.957511 (E_RNA) where: Base-Base interactions energy: -460.624 where: short stacking energy: -212.785 Base-Backbone interact. energy: 0.434 local terms energy: -212.767527 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -624.272868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.272868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.272868 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -183.175 Base-Backbone interact. energy: -0.370 local terms energy: -180.371576 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -486.848250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.848250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.848250 (E_RNA) where: Base-Base interactions energy: -309.073 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.820 local terms energy: -176.955229 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -500.595008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.595008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.595008 (E_RNA) where: Base-Base interactions energy: -335.639 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.339 local terms energy: -164.616986 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -418.765227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.765227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.765227 (E_RNA) where: Base-Base interactions energy: -251.662 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.520 local terms energy: -166.582599 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -38.170 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: 7 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -322.155298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.155298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.155298 (E_RNA) where: Base-Base interactions energy: -192.532 where: short stacking energy: -90.570 Base-Backbone interact. energy: 0.039 local terms energy: -129.662260 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -207.187705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.187705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.187705 (E_RNA) where: Base-Base interactions energy: -108.133 where: short stacking energy: -54.275 Base-Backbone interact. energy: 0.828 local terms energy: -99.883226 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -16.083 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -161.970662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.970662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.970662 (E_RNA) where: Base-Base interactions energy: -52.230 where: short stacking energy: -45.315 Base-Backbone interact. energy: 0.071 local terms energy: -109.811753 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: 7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -668.656932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.656932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.656932 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -206.654 Base-Backbone interact. energy: 0.977 local terms energy: -226.320430 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -65.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -630.996751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.996751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.996751 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -186.471 Base-Backbone interact. energy: -1.319 local terms energy: -188.645424 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -511.494968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.494968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494968 (E_RNA) where: Base-Base interactions energy: -345.970 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.822 local terms energy: -164.703440 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -478.029869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.029869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.029869 (E_RNA) where: Base-Base interactions energy: -315.005 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.700 local terms energy: -162.324829 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -39.493 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: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -408.359012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.359012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.359012 (E_RNA) where: Base-Base interactions energy: -251.819 where: short stacking energy: -125.739 Base-Backbone interact. energy: -1.620 local terms energy: -154.920236 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -310.692123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.692123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.692123 (E_RNA) where: Base-Base interactions energy: -186.594 where: short stacking energy: -101.772 Base-Backbone interact. energy: -0.846 local terms energy: -123.252465 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -263.813468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.813468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.813468 (E_RNA) where: Base-Base interactions energy: -142.990 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.259 local terms energy: -120.564701 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: 0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -158.987494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.987494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.987494 (E_RNA) where: Base-Base interactions energy: -55.515 where: short stacking energy: -52.571 Base-Backbone interact. energy: -0.587 local terms energy: -102.885344 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: 7.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -671.618969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.618969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.618969 (E_RNA) where: Base-Base interactions energy: -458.640 where: short stacking energy: -196.163 Base-Backbone interact. energy: -0.223 local terms energy: -212.756167 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -622.783166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.783166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.783166 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -183.157 Base-Backbone interact. energy: -1.120 local terms energy: -195.834250 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -51.203 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: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -508.298984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.298984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.298984 (E_RNA) where: Base-Base interactions energy: -329.837 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.295 local terms energy: -178.166912 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -497.492254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.492254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.492254 (E_RNA) where: Base-Base interactions energy: -331.424 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.937 local terms energy: -165.130900 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -363.875083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.875083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.875083 (E_RNA) where: Base-Base interactions energy: -216.256 where: short stacking energy: -107.593 Base-Backbone interact. energy: -1.447 local terms energy: -146.171848 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -18.207 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: 1 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -268.658307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.658307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.658307 (E_RNA) where: Base-Base interactions energy: -147.743 where: short stacking energy: -78.997 Base-Backbone interact. energy: 2.934 local terms energy: -123.849579 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -0.826 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: 7 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -277.799286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.799286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.799286 (E_RNA) where: Base-Base interactions energy: -148.514 where: short stacking energy: -76.692 Base-Backbone interact. energy: -0.437 local terms energy: -128.847631 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -18.887 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -161.632892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.632892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.632892 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -44.617 Base-Backbone interact. energy: -0.889 local terms energy: -115.470190 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -644.994492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.994492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.994492 (E_RNA) where: Base-Base interactions energy: -449.914 where: short stacking energy: -202.668 Base-Backbone interact. energy: 0.081 local terms energy: -195.162039 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -51.839 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: 496 Temperature: 0.964286 Total energy: -653.004347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.004347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.004347 (E_RNA) where: Base-Base interactions energy: -459.606 where: short stacking energy: -181.477 Base-Backbone interact. energy: 0.071 local terms energy: -193.470120 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -56.627 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: 2 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -519.806436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.806436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.806436 (E_RNA) where: Base-Base interactions energy: -342.958 where: short stacking energy: -159.517 Base-Backbone interact. energy: 0.209 local terms energy: -177.057622 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -492.783287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.783287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.783287 (E_RNA) where: Base-Base interactions energy: -333.596 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.884 local terms energy: -158.303182 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -377.979940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.979940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.979940 (E_RNA) where: Base-Base interactions energy: -224.202 where: short stacking energy: -124.101 Base-Backbone interact. energy: -1.636 local terms energy: -152.142310 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -25.749 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -240.411374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.411374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.411374 (E_RNA) where: Base-Base interactions energy: -135.362 where: short stacking energy: -71.312 Base-Backbone interact. energy: 0.499 local terms energy: -105.547746 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -276.979593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.979593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.979593 (E_RNA) where: Base-Base interactions energy: -147.478 where: short stacking energy: -77.991 Base-Backbone interact. energy: 0.033 local terms energy: -129.535126 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -161.259374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.259374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.259374 (E_RNA) where: Base-Base interactions energy: -62.030 where: short stacking energy: -49.977 Base-Backbone interact. energy: 4.225 local terms energy: -103.454358 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -644.008528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.008528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.008528 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -189.260 Base-Backbone interact. energy: -0.815 local terms energy: -210.037405 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -51.243 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: 497 Temperature: 0.964286 Total energy: -659.169251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.169251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.169251 (E_RNA) where: Base-Base interactions energy: -449.766 where: short stacking energy: -192.085 Base-Backbone interact. energy: -0.996 local terms energy: -208.407674 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -521.685017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.685017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.685017 (E_RNA) where: Base-Base interactions energy: -339.712 where: short stacking energy: -160.532 Base-Backbone interact. energy: -1.767 local terms energy: -180.205170 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -39.007 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: 5 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -506.807999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.807999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.807999 (E_RNA) where: Base-Base interactions energy: -335.087 where: short stacking energy: -147.778 Base-Backbone interact. energy: -1.110 local terms energy: -170.611122 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -393.899527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.899527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.899527 (E_RNA) where: Base-Base interactions energy: -243.486 where: short stacking energy: -132.565 Base-Backbone interact. energy: -0.597 local terms energy: -149.816522 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -28.336 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: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -299.553428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.553428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.553428 (E_RNA) where: Base-Base interactions energy: -179.223 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.967 local terms energy: -119.364007 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -259.572679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.572679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.572679 (E_RNA) where: Base-Base interactions energy: -117.802 where: short stacking energy: -64.825 Base-Backbone interact. energy: -0.532 local terms energy: -141.239088 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -162.293372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.293372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.293372 (E_RNA) where: Base-Base interactions energy: -41.911 where: short stacking energy: -43.284 Base-Backbone interact. energy: -0.488 local terms energy: -119.894139 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -654.328029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.328029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.328029 (E_RNA) where: Base-Base interactions energy: -444.156 where: short stacking energy: -203.584 Base-Backbone interact. energy: -0.702 local terms energy: -209.470156 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -655.410044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.410044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.410044 (E_RNA) where: Base-Base interactions energy: -450.401 where: short stacking energy: -201.318 Base-Backbone interact. energy: -0.883 local terms energy: -204.125922 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -510.221470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.221470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.221470 (E_RNA) where: Base-Base interactions energy: -338.796 where: short stacking energy: -146.882 Base-Backbone interact. energy: 0.803 local terms energy: -172.228469 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -35.358 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: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -509.480115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.480115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.480115 (E_RNA) where: Base-Base interactions energy: -331.027 where: short stacking energy: -161.017 Base-Backbone interact. energy: -2.785 local terms energy: -175.667689 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -417.049348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.049348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.049348 (E_RNA) where: Base-Base interactions energy: -256.956 where: short stacking energy: -119.492 Base-Backbone interact. energy: -0.966 local terms energy: -159.127378 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -305.428595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.428595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.428595 (E_RNA) where: Base-Base interactions energy: -170.460 where: short stacking energy: -80.872 Base-Backbone interact. energy: 1.487 local terms energy: -136.455604 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -250.349528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.349528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.349528 (E_RNA) where: Base-Base interactions energy: -118.559 where: short stacking energy: -75.012 Base-Backbone interact. energy: -1.091 local terms energy: -130.699936 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -171.383003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.383003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.383003 (E_RNA) where: Base-Base interactions energy: -55.170 where: short stacking energy: -44.749 Base-Backbone interact. energy: -0.656 local terms energy: -115.556959 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -638.466366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.466366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.466366 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -192.708 Base-Backbone interact. energy: 0.954 local terms energy: -208.646154 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -643.627735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.627735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.627735 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -198.102 Base-Backbone interact. energy: 0.180 local terms energy: -198.358306 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -57.013 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: 5 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -510.672044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.672044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.672044 (E_RNA) where: Base-Base interactions energy: -335.778 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.695 local terms energy: -174.199489 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -517.987415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.987415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.987415 (E_RNA) where: Base-Base interactions energy: -324.701 where: short stacking energy: -156.257 Base-Backbone interact. energy: -1.816 local terms energy: -191.469918 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -37.671 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: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -443.653469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.653469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.653469 (E_RNA) where: Base-Base interactions energy: -266.046 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.858 local terms energy: -176.749877 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -28.683 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: 7 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -321.026113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.026113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.026113 (E_RNA) where: Base-Base interactions energy: -186.124 where: short stacking energy: -108.504 Base-Backbone interact. energy: 1.248 local terms energy: -136.150722 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -227.389825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.389825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.389825 (E_RNA) where: Base-Base interactions energy: -105.764 where: short stacking energy: -59.658 Base-Backbone interact. energy: 0.127 local terms energy: -121.753084 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -145.532311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.532311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.532311 (E_RNA) where: Base-Base interactions energy: -51.934 where: short stacking energy: -40.394 Base-Backbone interact. energy: 0.410 local terms energy: -94.008483 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: 8.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -662.525046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.525046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.525046 (E_RNA) where: Base-Base interactions energy: -453.024 where: short stacking energy: -196.670 Base-Backbone interact. energy: 0.999 local terms energy: -210.499971 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -624.815756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.815756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.815756 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -182.694 Base-Backbone interact. energy: -0.886 local terms energy: -193.520445 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -502.771422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.771422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.771422 (E_RNA) where: Base-Base interactions energy: -332.039 where: short stacking energy: -135.569 Base-Backbone interact. energy: -1.707 local terms energy: -169.025429 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -485.786888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.786888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786888 (E_RNA) where: Base-Base interactions energy: -315.936 where: short stacking energy: -148.250 Base-Backbone interact. energy: -1.462 local terms energy: -168.388765 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -393.856212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.856212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856212 (E_RNA) where: Base-Base interactions energy: -235.080 where: short stacking energy: -112.306 Base-Backbone interact. energy: 0.157 local terms energy: -158.933483 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -27.798 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: 7 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -324.742395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.742395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.742395 (E_RNA) where: Base-Base interactions energy: -182.924 where: short stacking energy: -93.090 Base-Backbone interact. energy: 0.155 local terms energy: -141.974045 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -18.225 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: 1 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -231.883205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.883205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.883205 (E_RNA) where: Base-Base interactions energy: -123.909 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.880 local terms energy: -107.094120 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: 8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -142.985973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.985973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.985973 (E_RNA) where: Base-Base interactions energy: -45.555 where: short stacking energy: -42.796 Base-Backbone interact. energy: 0.384 local terms energy: -97.815173 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -12.412 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: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -646.299045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.299045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.299045 (E_RNA) where: Base-Base interactions energy: -436.081 where: short stacking energy: -192.742 Base-Backbone interact. energy: -1.498 local terms energy: -208.720035 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -635.623975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.623975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.623975 (E_RNA) where: Base-Base interactions energy: -447.814 where: short stacking energy: -178.134 Base-Backbone interact. energy: -1.056 local terms energy: -186.753706 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -495.322667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.322667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.322667 (E_RNA) where: Base-Base interactions energy: -330.382 where: short stacking energy: -144.943 Base-Backbone interact. energy: 0.363 local terms energy: -165.303191 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -472.488415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.488415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.488415 (E_RNA) where: Base-Base interactions energy: -304.170 where: short stacking energy: -145.471 Base-Backbone interact. energy: 0.289 local terms energy: -168.607788 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -395.734483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.734483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.734483 (E_RNA) where: Base-Base interactions energy: -238.300 where: short stacking energy: -107.520 Base-Backbone interact. energy: 0.199 local terms energy: -157.632995 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -313.413415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.413415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.413415 (E_RNA) where: Base-Base interactions energy: -176.778 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.993 local terms energy: -135.643079 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -270.714265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.714265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.714265 (E_RNA) where: Base-Base interactions energy: -148.178 where: short stacking energy: -69.217 Base-Backbone interact. energy: -0.542 local terms energy: -121.994606 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -180.621452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.621452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.621452 (E_RNA) where: Base-Base interactions energy: -73.697 where: short stacking energy: -66.470 Base-Backbone interact. energy: 3.206 local terms energy: -110.130975 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: 2.229 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 4770409 moves confirmed later: 5555940 all moves confirmed: 10326349 percent of confirmed moves: 12.907936 current total energy: -619.024863 recalc. total energy: -619.024863 replica 3 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 3269420 moves confirmed later: 3608469 all moves confirmed: 6877889 percent of confirmed moves: 8.597361 current total energy: -602.615269 recalc. total energy: -602.615269 replica 2 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 4845694 moves confirmed later: 5604364 all moves confirmed: 10450058 percent of confirmed moves: 13.062572 current total energy: -419.766592 recalc. total energy: -419.766592 replica 5 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 3832182 moves confirmed later: 4281370 all moves confirmed: 8113552 percent of confirmed moves: 10.141940 current total energy: -440.445366 recalc. total energy: -440.445366 replica 8 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 5316534 moves confirmed later: 6232464 all moves confirmed: 11548998 percent of confirmed moves: 14.436248 current total energy: -345.549260 recalc. total energy: -345.549260 replica 7 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 7066888 moves confirmed later: 8554571 all moves confirmed: 15621459 percent of confirmed moves: 19.526824 current total energy: -250.599206 recalc. total energy: -250.599206 replica 1 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 4335153 moves confirmed later: 4892289 all moves confirmed: 9227442 percent of confirmed moves: 11.534303 current total energy: -243.823861 recalc. total energy: -243.823861 replica 4 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 7155322 moves confirmed later: 8655712 all moves confirmed: 15811034 percent of confirmed moves: 19.763793 current total energy: -136.047836 recalc. total energy: -136.047836 out arg RESULTS//1/Viral_RNA_Psedoknot-d529c0fd_01 Time of doing 800000 iterations: 854.611 seconds